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ENAMINE-ZINC05613245

 MMsINC code: MMs01627681
Type: Neutral
Formula: C16H18N2O3S2
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)C(=O)c1cc(ccc1)C
InChI:   InChI=1/C16H18N2O3S2/c1-13-4-2-5-14(12-13)16(19)17-7-9-18(10-8-17)23(20,21)15-6-3-11-22-15/h2-6,11-12H,7-10H2,1H3

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Potential Energy
Epot(MMFF94)=84.7987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.463 g/mol  logS: -3.72069  SlogP: 2.20322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120011  Sterimol/B1: 2.80469  Sterimol/B2: 2.92939  Sterimol/B3: 5.60229
  Sterimol/B4: 6.53072  Sterimol/L: 15.9326 
 
 Surface and Volume Properties
  Accessible surface: 566.885  Positive charged surface: 308.738  Negative charged surface: 258.147  Volume: 309.625
  Hydrophobic surface: 478.861  Hydrophilic surface: 88.024
 
 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.