Chemical ID: 3955100

COc1cc(cc(c1)OC)NC(=O)CSc2c3c(c4cc5ccccc5nc4s3)ncn2
Chemical ID:
3955100
Name [?]:
None
SMILES [?]:
COc1cc(cc(c1)OC)NC(=O)CSc2c3c(c4cc5ccccc5nc4s3)ncn2
InChi [?]:
InChI=1/C23H18N4O3S2/c1-29-15-8-14(9-16(10-15)30-2)26-19(28)11-31-23-21-20(24-12-25-23)17-7-13-5-3-4-6-18(13)27-22(17)32-21/h3-10,12H,11H2,1-2H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,10,23,24,22,25,20,4,6,8,14,31,21,5,3,7,19,26,12,18,17,28,16,30,32,11,27,13,2,9,15,29/E:(1,2)(8,9)(15,16)(29,30)/rA:32nCOCCCCCCOCNCOCSCCCCCCCCCCCNCSNCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s5;s11;d12;s12;s14;s15;s16;d17;s18;s19;d20;s21;d22;s23;d24;s21s25;d26;d19s27;s17s28;s18;d30;d16s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H18N4O3S2
All Atoms:32
Heavy Atoms:32
Chiral Atoms:0
ZAP Information [?]
Total:10.9733
Area:678.052
Solvation:-5.97803
Coulombic:-50.7826
Bond Count [?]
All:36
Single:24
Double:12
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:462.546
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:3.26
LogP (Chemaxon):4.86

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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