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IBS-ZINC02267616

 MMsINC code: MMs01819266
Type: Neutral
Formula: C17H12N2O4S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])ccc2O)\C(=O)N(Cc2ccccc2)C1=S
InChI:   InChI=1/C17H12N2O4S2/c20-14-7-6-13(19(22)23)8-12(14)9-15-16(21)18(17(24)25-15)10-11-4-2-1-3-5-11/h1-9,20H,10H2/b15-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.425 g/mol  logS: -6.43413  SlogP: 3.9682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064772  Sterimol/B1: 2.26121  Sterimol/B2: 4.14168  Sterimol/B3: 5.40313
  Sterimol/B4: 6.29106  Sterimol/L: 15.6546 
 
 Surface and Volume Properties
  Accessible surface: 565.473  Positive charged surface: 242.916  Negative charged surface: 322.557  Volume: 312.5
  Hydrophobic surface: 318.956  Hydrophilic surface: 246.517
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.