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PUBCHEM-ZINC00383456

 MMsINC code: MMs02668353
Type: Neutral
Formula: C10H15NO2S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(C)C)C
InChI:   InChI=1/C10H15NO2S/c1-8(2)9-4-6-10(7-5-9)11-14(3,12)13/h4-8,11H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.3642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.301 g/mol  logS: -2.72722  SlogP: 2.1815  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127102  Sterimol/B1: 2.4258  Sterimol/B2: 3.45279  Sterimol/B3: 3.79393
  Sterimol/B4: 4.26213  Sterimol/L: 13.0632 
 
 Surface and Volume Properties
  Accessible surface: 421.818  Positive charged surface: 252.047  Negative charged surface: 169.772  Volume: 203.875
  Hydrophobic surface: 289.433  Hydrophilic surface: 132.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.