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PUBCHEM-ZINC06132949

 MMsINC code: MMs03553264
Type: Neutral
Formula: C16H10N2O4S2
SMILES:   S1\C(=C/c2ccc([N+](=O)[O-])cc2)\C(=O)N(c2ccccc2O)C1=S
InChI:   InChI=1/C16H10N2O4S2/c19-13-4-2-1-3-12(13)17-15(20)14(24-16(17)23)9-10-5-7-11(8-6-10)18(21)22/h1-9,19H/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.659 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: 0.10683  Sterimol/B1: 2.68191  Sterimol/B2: 3.35649  Sterimol/B3: 4.94255
  Sterimol/B4: 7.42874  Sterimol/L: 14.2871 
 
 Surface and Volume Properties
  Accessible surface: 550.742  Positive charged surface: 211.602  Negative charged surface: 339.14  Volume: 296.625
  Hydrophobic surface: 310.594  Hydrophilic surface: 240.148
 
 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.