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ENAMINE-ZINC02626281

 MMsINC code: MMs01258999
Type: Neutral
Formula: C17H19ClN2O4S2
SMILES:   Clc1cc(ccc1)CNC(=O)Cc1sc(S(=O)(=O)N2CCOCC2)cc1
InChI:   InChI=1/C17H19ClN2O4S2/c18-14-3-1-2-13(10-14)12-19-16(21)11-15-4-5-17(25-15)26(22,23)20-6-8-24-9-7-20/h1-5,10H,6-9,11-12H2,(H,19,21)

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Potential Energy
Epot(MMFF94)=68.2775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.934 g/mol  logS: -4.41764  SlogP: 2.54767  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280517  Sterimol/B1: 2.58552  Sterimol/B2: 3.2776  Sterimol/B3: 4.51898
  Sterimol/B4: 5.99662  Sterimol/L: 20.2903 
 
 Surface and Volume Properties
  Accessible surface: 660.812  Positive charged surface: 376.281  Negative charged surface: 284.531  Volume: 352.5
  Hydrophobic surface: 543.714  Hydrophilic surface: 117.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.