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ENAMINE-ZINC05720557

 MMsINC code: MMs01637079
Type: Neutral
Formula: C13H11NO6S
SMILES:   S(Oc1ccc([N+](=O)[O-])cc1)(=O)(=O)c1ccc(OC)cc1
InChI:   InChI=1/C13H11NO6S/c1-19-11-6-8-13(9-7-11)21(17,18)20-12-4-2-10(3-5-12)14(15)16/h2-9H,1H3

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Potential Energy
Epot(MMFF94)=93.3897 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.298 g/mol  logS: -4.32282  SlogP: 2.3711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720372  Sterimol/B1: 3.10862  Sterimol/B2: 3.22082  Sterimol/B3: 3.43979
  Sterimol/B4: 7.95448  Sterimol/L: 13.6624 
 
 Surface and Volume Properties
  Accessible surface: 483.009  Positive charged surface: 229.431  Negative charged surface: 253.578  Volume: 250.25
  Hydrophobic surface: 321.124  Hydrophilic surface: 161.885
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.