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ASINEX-ZINC06680661

 MMsINC code: MMs00444406
Type: Neutral
Formula: C17H20N2O4S2
SMILES:   s1cc(S(=O)(=O)N2CCC(CC2)C)cc1C(=O)Nc1ccccc1O
InChI:   InChI=1/C17H20N2O4S2/c1-12-6-8-19(9-7-12)25(22,23)13-10-16(24-11-13)17(21)18-14-4-2-3-5-15(14)20/h2-5,10-12,20H,6-9H2,1H3,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.8208 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: 0.0626535  Sterimol/B1: 2.76246  Sterimol/B2: 3.24217  Sterimol/B3: 5.41408
  Sterimol/B4: 6.2824  Sterimol/L: 18.6143 
 
 Surface and Volume Properties
  Accessible surface: 609.967  Positive charged surface: 348.24  Negative charged surface: 261.727  Volume: 332
  Hydrophobic surface: 452.494  Hydrophilic surface: 157.473
 
 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.