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PUBCHEM-ZINC05731137

 MMsINC code: MMs03363125
Type: Neutral
Formula: C12H10N2O4S
SMILES:   S(=O)(Nc1ccc(O)cc1)c1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C12H10N2O4S/c15-11-5-1-9(2-6-11)13-19(18)12-7-3-10(4-8-12)14(16)17/h1-8,13,15H/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=87.8465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.288 g/mol  logS: -3.62448  SlogP: 2.4351  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0404003  Sterimol/B1: 2.35079  Sterimol/B2: 2.43013  Sterimol/B3: 4.41481
  Sterimol/B4: 4.91119  Sterimol/L: 16.2682 
 
 Surface and Volume Properties
  Accessible surface: 481.447  Positive charged surface: 229.56  Negative charged surface: 251.887  Volume: 230.75
  Hydrophobic surface: 292.927  Hydrophilic surface: 188.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.