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PUBCHEM-ZINC06112253

 MMsINC code: MMs03544488
Type: Neutral
Formula: C14H11NO3S
SMILES:   S(=O)(\C=C/c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C14H11NO3S/c16-15(17)13-8-6-12(7-9-13)10-11-19(18)14-4-2-1-3-5-14/h1-11H/b11-10-/t19-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.312 g/mol  logS: -4.50575  SlogP: 3.3733  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0734862  Sterimol/B1: 3.27566  Sterimol/B2: 3.40805  Sterimol/B3: 4.05923
  Sterimol/B4: 4.59865  Sterimol/L: 15.8762 
 
 Surface and Volume Properties
  Accessible surface: 482.548  Positive charged surface: 215.884  Negative charged surface: 266.663  Volume: 242.75
  Hydrophobic surface: 372.325  Hydrophilic surface: 110.223
 
 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.