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CHEMSTAR-ZINC00029557

 MMsINC code: MMs01072122
Type: Neutral
Formula: C8H11NO2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C)C
InChI:   InChI=1/C8H11NO2S/c1-7-4-3-5-8(6-7)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)=22.1862 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: 0.143708  Sterimol/B1: 2.48974  Sterimol/B2: 3.12601  Sterimol/B3: 3.36989
  Sterimol/B4: 5.62492  Sterimol/L: 11.0165 
 
 Surface and Volume Properties
  Accessible surface: 370.19  Positive charged surface: 199.557  Negative charged surface: 170.633  Volume: 168.375
  Hydrophobic surface: 280.408  Hydrophilic surface: 89.782
 
 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.