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PUBCHEM-ZINC00286142

 MMsINC code: MMs02650469
Type: Neutral
Formula: C13H13NO3S
SMILES:   S(=O)(=O)(NOCc1ccccc1)c1ccccc1
InChI:   InChI=1/C13H13NO3S/c15-18(16,13-9-5-2-6-10-13)14-17-11-12-7-3-1-4-8-12/h1-10,14H,11H2

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Potential Energy
Epot(MMFF94)=56.0738 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.317 g/mol  logS: -3.52796  SlogP: 2.3631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105989  Sterimol/B1: 3.06408  Sterimol/B2: 3.5257  Sterimol/B3: 3.70886
  Sterimol/B4: 6.19814  Sterimol/L: 13.3649 
 
 Surface and Volume Properties
  Accessible surface: 494.933  Positive charged surface: 253.965  Negative charged surface: 240.968  Volume: 239.375
  Hydrophobic surface: 401.395  Hydrophilic surface: 93.538
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.