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ASINEX-ZINC06681460

 MMsINC code: MMs00444927
Type: Neutral
Formula: C17H22N2O4S2
SMILES:   s1cc(S(=O)(=O)N(CCOC)C)cc1C(=O)Nc1ccc(cc1C)C
InChI:   InChI=1/C17H22N2O4S2/c1-12-5-6-15(13(2)9-12)18-17(20)16-10-14(11-24-16)25(21,22)19(3)7-8-23-4/h5-6,9-11H,7-8H2,1-4H3,(H,18,20)

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Potential Energy
Epot(MMFF94)=68.3414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.505 g/mol  logS: -3.85213  SlogP: 2.88414  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672548  Sterimol/B1: 3.51187  Sterimol/B2: 4.06073  Sterimol/B3: 5.0331
  Sterimol/B4: 6.09975  Sterimol/L: 17.6325 
 
 Surface and Volume Properties
  Accessible surface: 628.823  Positive charged surface: 392.382  Negative charged surface: 236.442  Volume: 348.625
  Hydrophobic surface: 535.874  Hydrophilic surface: 92.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.