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CHEMDIV-ZINC00945472

 MMsINC code: MMs00859748
Type: Neutral
Formula: C20H17ClO2S
SMILES:   Clc1ccc(SC(CC(=O)c2ccc(cc2)C)c2occc2)cc1
InChI:   InChI=1/C20H17ClO2S/c1-14-4-6-15(7-5-14)18(22)13-20(19-3-2-12-23-19)24-17-10-8-16(21)9-11-17/h2-12,20H,13H2,1H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=84.87 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.873 g/mol  logS: -7.11513  SlogP: 6.44332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453652  Sterimol/B1: 3.41713  Sterimol/B2: 3.47953  Sterimol/B3: 4.4742
  Sterimol/B4: 5.83416  Sterimol/L: 18.4571 
 
 Surface and Volume Properties
  Accessible surface: 609.137  Positive charged surface: 283.165  Negative charged surface: 325.972  Volume: 333.75
  Hydrophobic surface: 555.206  Hydrophilic surface: 53.931
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.