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ASINEX-ZINC00235192

 MMsINC code: MMs00095527
Type: Neutral
Formula: C14H11NO4S
SMILES:   S(=O)(=O)(\C=C\c1ccccc1)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C14H11NO4S/c16-15(17)13-7-4-8-14(11-13)20(18,19)10-9-12-5-2-1-3-6-12/h1-11H/b10-9+

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Potential Energy
Epot(MMFF94)=74.9712 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.311 g/mol  logS: -4.35627  SlogP: 3.0394  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119228  Sterimol/B1: 2.36625  Sterimol/B2: 4.16381  Sterimol/B3: 4.99255
  Sterimol/B4: 5.60946  Sterimol/L: 14.3524 
 
 Surface and Volume Properties
  Accessible surface: 503.829  Positive charged surface: 195.204  Negative charged surface: 308.625  Volume: 250.5
  Hydrophobic surface: 362.466  Hydrophilic surface: 141.363
 
 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.