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CHEMBRIDGE-ZINC01128898

 MMsINC code: MMs00666564
Type: Neutral
Formula: C18H19ClN2O2S
SMILES:   Clc1cc(N2CCN(CC2)C(=S)c2cc(OC)c(O)cc2)ccc1
InChI:   InChI=1/C18H19ClN2O2S/c1-23-17-11-13(5-6-16(17)22)18(24)21-9-7-20(8-10-21)15-4-2-3-14(19)12-15/h2-6,11-12,22H,7-10H2,1H3

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Potential Energy
Epot(MMFF94)=184.709 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 362.881 g/mol  logS: -5.19023  SlogP: 3.5519  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111978  Sterimol/B1: 2.16063  Sterimol/B2: 3.26509  Sterimol/B3: 6.19781
  Sterimol/B4: 6.21035  Sterimol/L: 16.0183 
 
 Surface and Volume Properties
  Accessible surface: 596.373  Positive charged surface: 349.935  Negative charged surface: 246.438  Volume: 330.75
  Hydrophobic surface: 468.734  Hydrophilic surface: 127.639
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.