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ASINEX-ZINC06680662

 MMsINC code: MMs00444407
Type: Neutral
Formula: C17H20N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CCC(CC2)C)cc1C(=O)Nc1cc(O)ccc1
InChI:   InChI=1/C17H20N2O4S2/c1-12-5-7-19(8-6-12)25(22,23)15-10-16(24-11-15)17(21)18-13-3-2-4-14(20)9-13/h2-4,9-12,20H,5-8H2,1H3,(H,18,21)

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Potential Energy
Epot(MMFF94)=51.7991 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.489 g/mol  logS: -3.98252  SlogP: 3.1266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0338849  Sterimol/B1: 2.71316  Sterimol/B2: 3.34997  Sterimol/B3: 4.86198
  Sterimol/B4: 6.53611  Sterimol/L: 18.6792 
 
 Surface and Volume Properties
  Accessible surface: 616.919  Positive charged surface: 351.275  Negative charged surface: 265.644  Volume: 331.875
  Hydrophobic surface: 451.125  Hydrophilic surface: 165.794
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.