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NCID-ZINC01663601

 MMsINC code: MMs02299986
Type: Neutral
Formula: C19H15IN4O2S2
SMILES:   Ic1cc2c(nc(nc2NCc2ccc(S(=O)(=O)N)cc2)-c2sccc2)cc1
InChI:   InChI=1/C19H15IN4O2S2/c20-13-5-8-16-15(10-13)18(24-19(23-16)17-2-1-9-27-17)22-11-12-3-6-14(7-4-12)28(21,25)26/h1-10H,11H2,(H2,21,25,26)(H,22,23,24)

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Potential Energy
Epot(MMFF94)=38.011 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.391 g/mol  logS: -7.53638  SlogP: 4.4888  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354532  Sterimol/B1: 3.48329  Sterimol/B2: 3.60734  Sterimol/B3: 3.62914
  Sterimol/B4: 11.6305  Sterimol/L: 18.044 
 
 Surface and Volume Properties
  Accessible surface: 692.354  Positive charged surface: 292.502  Negative charged surface: 394.013  Volume: 379.125
  Hydrophobic surface: 514.939  Hydrophilic surface: 177.415
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02299987
NCID-ZINC01663601