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ASINEX-ZINC00306476

 MMsINC code: MMs00115124
Type: Neutral
Formula: C14H13NO4S
SMILES:   S(=O)(=O)(Cc1ccc([N+](=O)[O-])cc1)c1ccc(cc1)C
InChI:   InChI=1/C14H13NO4S/c1-11-2-8-14(9-3-11)20(18,19)10-12-4-6-13(7-5-12)15(16)17/h2-9H,10H2,1H3

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Potential Energy
Epot(MMFF94)=75.9629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.327 g/mol  logS: -4.55762  SlogP: 3.14352  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257106  Sterimol/B1: 2.31588  Sterimol/B2: 3.61706  Sterimol/B3: 3.61897
  Sterimol/B4: 3.82013  Sterimol/L: 16.8943 
 
 Surface and Volume Properties
  Accessible surface: 504.39  Positive charged surface: 226.898  Negative charged surface: 277.492  Volume: 252.625
  Hydrophobic surface: 372.48  Hydrophilic surface: 131.91
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.