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PUBCHEM-ZINC03086336

 MMsINC code: MMs02991802
Type: Neutral
Formula: C15H15NO4S
SMILES:   S(=O)(=O)(C(C)(C)c1ccc([N+](=O)[O-])cc1)c1ccccc1
InChI:   InChI=1/C15H15NO4S/c1-15(2,12-8-10-13(11-9-12)16(17)18)21(19,20)14-6-4-3-5-7-14/h3-11H,1-2H3

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Potential Energy
Epot(MMFF94)=99.9332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.354 g/mol  logS: -4.73812  SlogP: 3.6153  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109699  Sterimol/B1: 2.37044  Sterimol/B2: 2.5328  Sterimol/B3: 4.88206
  Sterimol/B4: 5.04793  Sterimol/L: 16.0488 
 
 Surface and Volume Properties
  Accessible surface: 492.91  Positive charged surface: 210.986  Negative charged surface: 281.925  Volume: 267.125
  Hydrophobic surface: 336.529  Hydrophilic surface: 156.381
 
 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.