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PUBCHEM-ZINC01209986

 MMsINC code: MMs02788492
Type: Neutral
Formula: C16H10N2O4S2
SMILES:   S1\C(=C\c2ccccc2[N+](=O)[O-])\C(=O)N(c2ccc(O)cc2)C1=S
InChI:   InChI=1/C16H10N2O4S2/c19-12-7-5-11(6-8-12)17-15(20)14(24-16(17)23)9-10-3-1-2-4-13(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)=120.193 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: 0.102041  Sterimol/B1: 2.64492  Sterimol/B2: 2.70458  Sterimol/B3: 4.95964
  Sterimol/B4: 7.90672  Sterimol/L: 15.2146 
 
 Surface and Volume Properties
  Accessible surface: 548.163  Positive charged surface: 224.904  Negative charged surface: 323.259  Volume: 293.5
  Hydrophobic surface: 300.238  Hydrophilic surface: 247.925
 
 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.