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CHEMBRIDGE-ZINC01781422

 MMsINC code: MMs00697308
Type: Neutral
Formula: C16H10N2O4S2
SMILES:   S1\C(=C\c2cc([N+](=O)[O-])c(O)cc2)\C(=O)N(c2ccccc2)C1=S
InChI:   InChI=1/C16H10N2O4S2/c19-13-7-6-10(8-12(13)18(21)22)9-14-15(20)17(16(23)24-14)11-4-2-1-3-5-11/h1-9,19H/b14-9-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=119.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.398 g/mol  logS: -6.49009  SlogP: 3.7062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0485126  Sterimol/B1: 3.58816  Sterimol/B2: 3.89241  Sterimol/B3: 4.346
  Sterimol/B4: 5.09395  Sterimol/L: 17.0437 
 
 Surface and Volume Properties
  Accessible surface: 554.073  Positive charged surface: 228.347  Negative charged surface: 325.726  Volume: 295.75
  Hydrophobic surface: 312.69  Hydrophilic surface: 241.383
 
 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.