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CHEMDIV-ZINC05036589

 MMsINC code: MMs00982266
Type: Neutral
Formula: C17H17ClN2O2S
SMILES:   Clc1sc2cc(n(c2c1)CC)C(=O)NCc1ccc(OC)cc1
InChI:   InChI=1/C17H17ClN2O2S/c1-3-20-13-9-16(18)23-15(13)8-14(20)17(21)19-10-11-4-6-12(22-2)7-5-11/h4-9H,3,10H2,1-2H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=37.8746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.854 g/mol  logS: -4.68143  SlogP: 4.8475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536108  Sterimol/B1: 2.23716  Sterimol/B2: 2.46021  Sterimol/B3: 5.12744
  Sterimol/B4: 7.7927  Sterimol/L: 18.452 
 
 Surface and Volume Properties
  Accessible surface: 610.292  Positive charged surface: 333.469  Negative charged surface: 276.823  Volume: 317.125
  Hydrophobic surface: 534.963  Hydrophilic surface: 75.329
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.