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PUBCHEM-ZINC02023677

 MMsINC code: MMs02857382
Type: Neutral
Formula: C8H9NO2S
SMILES:   S(=O)(=O)(N1CC1)c1ccccc1
InChI:   InChI=1/C8H9NO2S/c10-12(11,9-6-7-9)8-4-2-1-3-5-8/h1-5H,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5654 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 183.231 g/mol  logS: -1.44728  SlogP: 0.6909  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.156256  Sterimol/B1: 2.49303  Sterimol/B2: 3.6175  Sterimol/B3: 3.61751
  Sterimol/B4: 4.43163  Sterimol/L: 10.8759 
 
 Surface and Volume Properties
  Accessible surface: 367.845  Positive charged surface: 221.861  Negative charged surface: 145.984  Volume: 163
  Hydrophobic surface: 302.87  Hydrophilic surface: 64.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.