ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4637527

Cc1ccc(cc1)NC(=O)CSc2nc3c(c4c(s3)CN(CC4)C)c(=O)n2c5ccccc5

Chemical ID:

4637527

Name [?]:

None

SMILES [?]:

Cc1ccc(cc1)NC(=O)CSc2nc3c(c4c(s3)CN(CC4)C)c(=O)n2c5ccccc5

InChi [?]:

InChI=1/C25H24N4O2S2/c1-16-8-10-17(11-9-16)26-21(30)15-32-25-27-23-22(19-12-13-28(2)14-20(19)33-23)24(31)29(25)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3,(H,26,30)

InChi Info:

AuxInfo=1/1/N:1,24,31,30,32,29,33,3,7,4,6,23,22,20,11,2,5,28,17,18,9,16,15,25,13,8,14,21,27,10,26,12,19/E:(4,5)(6,7)(8,9)(10,11)/rA:33cCCCCCCCNCOCSCNCCCCSCNCCCCONCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;s16;d17;s15s18;s18;s20;s21;s17s22;s21;s16;d25;s13s25;s27;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₄N₄O₂S₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	13.6367
Area:	694.936
Solvation:	-3.73666
Coulombic:	-49.1682

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	476.616
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.56
LogP (Chemaxon):	4.78

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value