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ASINEX-ZINC06680901

 MMsINC code: MMs00444602
Type: Neutral
Formula: C17H20N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CC(CCC2)C)cc1C(=O)Nc1cc(O)ccc1
InChI:   InChI=1/C17H20N2O4S2/c1-12-4-3-7-19(10-12)25(22,23)15-9-16(24-11-15)17(21)18-13-5-2-6-14(20)8-13/h2,5-6,8-9,11-12,20H,3-4,7,10H2,1H3,(H,18,21)/t12-/m1/s1

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Potential Energy
Epot(MMFF94)=50.6118 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: 0.0661194  Sterimol/B1: 2.08346  Sterimol/B2: 4.18387  Sterimol/B3: 4.37085
  Sterimol/B4: 8.03702  Sterimol/L: 16.381 
 
 Surface and Volume Properties
  Accessible surface: 609.976  Positive charged surface: 345.569  Negative charged surface: 264.407  Volume: 333.625
  Hydrophobic surface: 436.205  Hydrophilic surface: 173.771
 
 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.