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ASINEX-ZINC06680898

 MMsINC code: MMs00444600
Type: Neutral
Formula: C17H20N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CC(CCC2)C)cc1C(=O)Nc1ccccc1O
InChI:   InChI=1/C17H20N2O4S2/c1-12-5-4-8-19(10-12)25(22,23)13-9-16(24-11-13)17(21)18-14-6-2-3-7-15(14)20/h2-3,6-7,9,11-12,20H,4-5,8,10H2,1H3,(H,18,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=56.5 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.489 g/mol  logS: -3.66907  SlogP: 3.1266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109066  Sterimol/B1: 2.10269  Sterimol/B2: 4.31172  Sterimol/B3: 4.52757
  Sterimol/B4: 7.98841  Sterimol/L: 16.3395 
 
 Surface and Volume Properties
  Accessible surface: 601.933  Positive charged surface: 342.125  Negative charged surface: 259.808  Volume: 334.375
  Hydrophobic surface: 439.962  Hydrophilic surface: 161.971
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.