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CHEMBRIDGE-ZINC00072193

 MMsINC code: MMs00586082
Type: Neutral
Formula: C14H11NO4S
SMILES:   S(CC(Oc1ccccc1)=O)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C14H11NO4S/c16-14(19-11-6-2-1-3-7-11)10-20-13-9-5-4-8-12(13)15(17)18/h1-9H,10H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.806 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.311 g/mol  logS: -5.33701  SlogP: 3.2925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392447  Sterimol/B1: 3.36063  Sterimol/B2: 3.36068  Sterimol/B3: 4.49339
  Sterimol/B4: 4.70362  Sterimol/L: 16.48 
 
 Surface and Volume Properties
  Accessible surface: 507.709  Positive charged surface: 239.663  Negative charged surface: 268.046  Volume: 252.75
  Hydrophobic surface: 378.203  Hydrophilic surface: 129.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.