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ASINEX-ZINC00811950

 MMsINC code: MMs00175770
Type: Neutral
Formula: C16H20N2O3S2
SMILES:   s1cccc1S(=O)(=O)N1CCN(CC1)c1ccccc1OCC
InChI:   InChI=1/C16H20N2O3S2/c1-2-21-15-7-4-3-6-14(15)17-9-11-18(12-10-17)23(19,20)16-8-5-13-22-16/h3-8,13H,2,9-12H2,1H3

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Potential Energy
Epot(MMFF94)=132.652 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.479 g/mol  logS: -3.51163  SlogP: 2.6577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0803467  Sterimol/B1: 2.21034  Sterimol/B2: 3.56893  Sterimol/B3: 3.81471
  Sterimol/B4: 8.89001  Sterimol/L: 15.8564 
 
 Surface and Volume Properties
  Accessible surface: 588.974  Positive charged surface: 355.317  Negative charged surface: 233.657  Volume: 316.875
  Hydrophobic surface: 498.576  Hydrophilic surface: 90.398
 
 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.