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CHEMBRIDGE-ZINC01730964

 MMsINC code: MMs00695113
Type: Neutral
Formula: C18H17ClN2O2S
SMILES:   Clc1cc(N2CCN(CC2)C(=S)c2cc3OCOc3cc2)ccc1
InChI:   InChI=1/C18H17ClN2O2S/c19-14-2-1-3-15(11-14)20-6-8-21(9-7-20)18(24)13-4-5-16-17(10-13)23-12-22-16/h1-5,10-11H,6-9,12H2

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Potential Energy
Epot(MMFF94)=176.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.865 g/mol  logS: -5.4569  SlogP: 3.5664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673814  Sterimol/B1: 3.62308  Sterimol/B2: 4.22729  Sterimol/B3: 5.69016
  Sterimol/B4: 5.80502  Sterimol/L: 17.1116 
 
 Surface and Volume Properties
  Accessible surface: 578.837  Positive charged surface: 320.28  Negative charged surface: 258.557  Volume: 321.125
  Hydrophobic surface: 452.432  Hydrophilic surface: 126.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.