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ASINEX-ZINC02746518

 MMsINC code: MMs00277400
Type: Neutral
Formula: C9H13NO2S
SMILES:   S(=O)(=O)(NCCC)c1ccccc1
InChI:   InChI=1/C9H13NO2S/c1-2-8-10-13(11,12)9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3

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Potential Energy
Epot(MMFF94)=-0.219077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.274 g/mol  logS: -1.75184  SlogP: 1.3749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129116  Sterimol/B1: 2.83729  Sterimol/B2: 2.90684  Sterimol/B3: 4.51846
  Sterimol/B4: 5.95509  Sterimol/L: 12.0896 
 
 Surface and Volume Properties
  Accessible surface: 398.736  Positive charged surface: 229.791  Negative charged surface: 168.944  Volume: 187.75
  Hydrophobic surface: 291.92  Hydrophilic surface: 106.816
 
 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.