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OTAVA-ZINC01229685

 MMsINC code: MMs02559514
Type: Neutral
Formula: C16H10N2O4S2
SMILES:   S1\C(=C\c2ccc([N+](=O)[O-])cc2)\C(=O)N(c2ccc(O)cc2)C1=S
InChI:   InChI=1/C16H10N2O4S2/c19-13-7-5-11(6-8-13)17-15(20)14(24-16(17)23)9-10-1-3-12(4-2-10)18(21)22/h1-9,19H/b14-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.547 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: 0.0687661  Sterimol/B1: 2.47657  Sterimol/B2: 4.46104  Sterimol/B3: 5.27644
  Sterimol/B4: 5.8977  Sterimol/L: 15.196 
 
 Surface and Volume Properties
  Accessible surface: 560.242  Positive charged surface: 219.445  Negative charged surface: 340.797  Volume: 294.5
  Hydrophobic surface: 296.994  Hydrophilic surface: 263.248
 
 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.