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CHEMDIV-ZINC00029207

 MMsINC code: MMs00829294
Type: Neutral
Formula: C9H13NO2S
SMILES:   S(=O)(=O)(Nc1ccc(cc1)CC)C
InChI:   InChI=1/C9H13NO2S/c1-3-8-4-6-9(7-5-8)10-13(2,11)12/h4-7,10H,3H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.6893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -2.212  SlogP: 1.62047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0973561  Sterimol/B1: 2.95028  Sterimol/B2: 3.47196  Sterimol/B3: 3.57501
  Sterimol/B4: 3.84212  Sterimol/L: 12.9938 
 
 Surface and Volume Properties
  Accessible surface: 395.761  Positive charged surface: 229.437  Negative charged surface: 166.324  Volume: 184.75
  Hydrophobic surface: 278.483  Hydrophilic surface: 117.278
 
 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.