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CHEMDIV-ZINC00029495

 MMsINC code: MMs00829305
Type: Neutral
Formula: C9H13NO2S
SMILES:   S(=O)(=O)(Nc1cc(ccc1C)C)C
InChI:   InChI=1/C9H13NO2S/c1-7-4-5-8(2)9(6-7)10-13(3,11)12/h4-6,10H,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.5647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -1.85725  SlogP: 1.67494  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165172  Sterimol/B1: 2.56944  Sterimol/B2: 2.86016  Sterimol/B3: 3.31014
  Sterimol/B4: 6.46727  Sterimol/L: 10.8898 
 
 Surface and Volume Properties
  Accessible surface: 390.202  Positive charged surface: 210.439  Negative charged surface: 179.763  Volume: 185.125
  Hydrophobic surface: 306.589  Hydrophilic surface: 83.613
 
 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.