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ASINEX-ZINC03876492

 MMsINC code: MMs00290975
Type: Neutral
Formula: C13H12N2O4S
SMILES:   S(=O)(=O)(Nc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChI:   InChI=1/C13H12N2O4S/c16-15(17)13-8-6-12(7-9-13)14-20(18,19)10-11-4-2-1-3-5-11/h1-9,14H,10H2

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Potential Energy
Epot(MMFF94)=62.4105 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.315 g/mol  logS: -3.78099  SlogP: 2.8031  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10269  Sterimol/B1: 3.27623  Sterimol/B2: 3.69817  Sterimol/B3: 3.95382
  Sterimol/B4: 5.32314  Sterimol/L: 15.1081 
 
 Surface and Volume Properties
  Accessible surface: 490.717  Positive charged surface: 224.157  Negative charged surface: 266.56  Volume: 247.875
  Hydrophobic surface: 331.755  Hydrophilic surface: 158.962
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.