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PUBCHEM-ZINC00482774

 MMsINC code: MMs02690714
Type: Neutral
Formula: C10H15NO2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1C)C)CC
InChI:   InChI=1/C10H15NO2S/c1-4-14(12,13)11-10-7-8(2)5-6-9(10)3/h5-7,11H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.301 g/mol  logS: -2.18446  SlogP: 2.06504  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159441  Sterimol/B1: 2.54696  Sterimol/B2: 3.82489  Sterimol/B3: 4.38273
  Sterimol/B4: 5.9355  Sterimol/L: 11.2152 
 
 Surface and Volume Properties
  Accessible surface: 419.47  Positive charged surface: 240.078  Negative charged surface: 179.392  Volume: 201.75
  Hydrophobic surface: 323.442  Hydrophilic surface: 96.028
 
 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.