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Chemical ID: 4881183

CCOc1ccc(cc1)n2c(=O)c3c4c(sc3nc2SCCc5ccccc5)CN(CC4)C

Chemical ID:

4881183

Name [?]:

None

SMILES [?]:

CCOc1ccc(cc1)n2c(=O)c3c4c(sc3nc2SCCc5ccccc5)CN(CC4)C

InChi [?]:

InChI=1/C26H27N3O2S2/c1-3-31-20-11-9-19(10-12-20)29-25(30)23-21-13-15-28(2)17-22(21)33-24(23)27-26(29)32-16-14-18-7-5-4-6-8-18/h4-12H,3,13-17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,33,2,26,25,27,24,28,6,8,5,9,32,22,31,21,29,23,7,4,14,15,13,17,11,19,18,30,10,12,3,20,16/E:(5,6)(7,8)(9,10)(11,12)/rA:33cCCOCCCCCCNCOCCCSCNCSCCCCCCCCCNCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;d14;s15;d13s16;s17;s10d18;s19;s20;s21;s22;s23;d24;s25;d26;d23s27;s15;s29;s30;s14s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇N₃O₂S₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	14.3437
Area:	715.904
Solvation:	-3.55386
Coulombic:	-37.8249

Bond Count [?]

All:	37
Single:	27
Double:	10
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	477.644
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.79
LogP (Chemaxon):	5.56

Name Annotations

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

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