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PUBCHEM-ZINC04575338

 MMsINC code: MMs03136706
Type: Neutral
Formula: C17H12N2O4S2
SMILES:   S1\C(=C/c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(Cc2ccccc2)C1=S
InChI:   InChI=1/C17H12N2O4S2/c20-14-7-6-12(8-13(14)19(22)23)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)=91.1668 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: 0.0614938  Sterimol/B1: 2.59424  Sterimol/B2: 3.09714  Sterimol/B3: 4.43991
  Sterimol/B4: 7.94259  Sterimol/L: 14.4316 
 
 Surface and Volume Properties
  Accessible surface: 533.046  Positive charged surface: 232.286  Negative charged surface: 300.76  Volume: 314
  Hydrophobic surface: 305.797  Hydrophilic surface: 227.249
 
 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.