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NCID-ZINC01663601

 MMsINC code: MMs02299987
Type: Ionized
Formula: C19H14IN4O2S2-
SMILES:   Ic1cc2c(nc(nc2NCc2ccc(S(=O)([O-])=[NH])cc2)-c2sccc2)cc1
InChI:   InChI=1/C19H14IN4O2S2/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-,21,22,23,24,25,26)/q-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.8037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.383 g/mol  logS: -7.56077  SlogP: 4.813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397832  Sterimol/B1: 3.4419  Sterimol/B2: 3.5845  Sterimol/B3: 3.70845
  Sterimol/B4: 11.6393  Sterimol/L: 17.954 
 
 Surface and Volume Properties
  Accessible surface: 691.431  Positive charged surface: 264.667  Negative charged surface: 420.928  Volume: 378.125
  Hydrophobic surface: 540.261  Hydrophilic surface: 151.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Parent related molecule:


MMs02299986
NCID-ZINC01663601