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ENAMINE-ZINC03200708

 MMsINC code: MMs01304261
Type: Neutral
Formula: C14H13NO4S
SMILES:   S(=O)(=O)(C(C)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C14H13NO4S/c1-11(12-7-9-13(10-8-12)15(16)17)20(18,19)14-5-3-2-4-6-14/h2-11H,1H3/t11-/m1/s1

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Potential Energy
Epot(MMFF94)=80.5215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.327 g/mol  logS: -4.41091  SlogP: 3.2252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641651  Sterimol/B1: 2.42859  Sterimol/B2: 2.786  Sterimol/B3: 4.42894
  Sterimol/B4: 5.23833  Sterimol/L: 15.9936 
 
 Surface and Volume Properties
  Accessible surface: 484.342  Positive charged surface: 207.623  Negative charged surface: 276.719  Volume: 253.75
  Hydrophobic surface: 337.169  Hydrophilic surface: 147.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.