Chemical ID: 3885013

Cc1cc2ccc(cc2n3c1nnc3SCC(=O)Nc4c(c(c(s4)C)C)C#N)OC
Chemical ID:
3885013
Name [?]:
None
SMILES [?]:
Cc1cc2ccc(cc2n3c1nnc3SCC(=O)Nc4c(c(c(s4)C)C)C#N)OC
InChi [?]:
InChI=1/C21H19N5O2S2/c1-11-7-14-5-6-15(28-4)8-17(14)26-19(11)24-25-21(26)29-10-18(27)23-20-16(9-22)12(2)13(3)30-20/h5-8H,10H2,1-4H3,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,26,25,30,5,6,3,8,27,16,2,22,23,4,7,21,9,17,11,20,14,28,19,12,13,10,18,29,15,24/rA:30nCCCCCCCCCNCNNCSCCONCCCCSCCCNOC/rB:s1;d2;s3;s4;d5;s6;d7;d4s8;s9;s2s10;d11;s12;s10d13;s14;s15;s16;d17;s17;s19;d20;s21;d22;s20s23;s23;s22;s21;t27;s7;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19N5O2S2
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:11.6722
Area:656.352
Solvation:-4.73661
Coulombic:-41.8219
Bond Count [?]
All:33
Single:23
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:437.54
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.9
LogP (Chemaxon):3.83

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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