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ENAMINE-ZINC05825078

 MMsINC code: MMs01641234
Type: Neutral
Formula: C17H19NO2S2
SMILES:   S(C)c1ccc(cc1)CN(S(=O)(=O)\C=C\c1ccccc1)C
InChI:   InChI=1/C17H19NO2S2/c1-18(14-16-8-10-17(21-2)11-9-16)22(19,20)13-12-15-6-4-3-5-7-15/h3-13H,14H2,1-2H3/b13-12+

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Potential Energy
Epot(MMFF94)=50.2066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 333.476 g/mol  logS: -4.30435  SlogP: 4.1074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.035547  Sterimol/B1: 2.05568  Sterimol/B2: 3.58151  Sterimol/B3: 4.0536
  Sterimol/B4: 6.77359  Sterimol/L: 19.5315 
 
 Surface and Volume Properties
  Accessible surface: 584.618  Positive charged surface: 315.683  Negative charged surface: 268.935  Volume: 316.5
  Hydrophobic surface: 487.764  Hydrophilic surface: 96.854
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.