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ENAMINE-ZINC03217539

 MMsINC code: MMs01311140
Type: Neutral
Formula: C13H13NO2S2
SMILES:   s1cccc1\C=N\S(=O)(=O)CCc1ccccc1
InChI:   InChI=1/C13H13NO2S2/c15-18(16,14-11-13-7-4-9-17-13)10-8-12-5-2-1-3-6-12/h1-7,9,11H,8,10H2/b14-11+

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Potential Energy
Epot(MMFF94)=21.9089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.384 g/mol  logS: -3.34489  SlogP: 2.73947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053886  Sterimol/B1: 3.21088  Sterimol/B2: 3.61714  Sterimol/B3: 3.61898
  Sterimol/B4: 5.19173  Sterimol/L: 16.8985 
 
 Surface and Volume Properties
  Accessible surface: 516.179  Positive charged surface: 239.306  Negative charged surface: 276.873  Volume: 251.25
  Hydrophobic surface: 436.202  Hydrophilic surface: 79.977
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.