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Chemical ID: 3853697

Cc1cc(c(c(c1)C)NC(=O)CSc2nc3c(c4cc(ccc4[nH]3)OC)nn2)C

Chemical ID:

3853697

Name [?]:

None

SMILES [?]:

Cc1cc(c(c(c1)C)NC(=O)CSc2nc3c(c4cc(ccc4[nH]3)OC)nn2)C

InChi [?]:

InChI=1/C21H21N5O2S/c1-11-7-12(2)18(13(3)8-11)23-17(27)10-29-21-24-20-19(25-26-21)15-9-14(28-4)5-6-16(15)22-20/h5-9H,10H2,1-4H3,(H,23,27)(H,22,24,26)

InChi Info:

AuxInfo=1/1/N:1,8,29,26,21,22,7,3,19,12,2,6,4,20,18,23,10,5,17,16,14,24,9,15,27,28,11,25,13/E:(2,3)(7,8)(12,13)/rA:29nCCCCCCCCNCOCSCNCCCCCCCCNOCNNC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s10;s12;s13;s14;d15;s16;s17;s18;d19;s20;d21;d18s22;s16s23;s20;s25;d17;d14s27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₅O₂S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	11.4221
Area:	627.938
Solvation:	-4.27639
Coulombic:	-49.4861

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	407.49
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.82
LogP (Chemaxon):	3.15

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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