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PUBCHEM-ZINC00362045

 MMsINC code: MMs02662705
Type: Neutral
Formula: C8H11NO2S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C)C
InChI:   InChI=1/C8H11NO2S/c1-7-3-5-8(6-4-7)9-12(2,10)11/h3-6,9H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6998 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 185.247 g/mol  logS: -1.69678  SlogP: 1.36652  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117733  Sterimol/B1: 2.89158  Sterimol/B2: 3.30501  Sterimol/B3: 3.66769
  Sterimol/B4: 4.09112  Sterimol/L: 11.733 
 
 Surface and Volume Properties
  Accessible surface: 370.394  Positive charged surface: 203.476  Negative charged surface: 166.918  Volume: 168.125
  Hydrophobic surface: 276.895  Hydrophilic surface: 93.499
 
 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.