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PUBCHEM-ZINC03611732

 MMsINC code: MMs03022040
Type: Neutral
Formula: C13H11NO5S
SMILES:   S(=O)(=O)(C)c1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1
InChI:   InChI=1/C13H11NO5S/c1-20(17,18)13-8-6-12(7-9-13)19-11-4-2-10(3-5-11)14(15)16/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=81.5932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.299 g/mol  logS: -4.09851  SlogP: 2.7906  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0868402  Sterimol/B1: 2.41609  Sterimol/B2: 3.2744  Sterimol/B3: 4.3262
  Sterimol/B4: 5.85032  Sterimol/L: 15.2253 
 
 Surface and Volume Properties
  Accessible surface: 490.615  Positive charged surface: 208.646  Negative charged surface: 281.969  Volume: 242.625
  Hydrophobic surface: 342.393  Hydrophilic surface: 148.222
 
 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.