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ASINEX-ZINC03106987

 MMsINC code: MMs00286071
Type: Neutral
Formula: C21H14ClNOS
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(cc1)-c1ccccc1)cccc2
InChI:   InChI=1/C21H14ClNOS/c22-19-17-8-4-5-9-18(17)25-20(19)21(24)23-16-12-10-15(11-13-16)14-6-2-1-3-7-14/h1-13H,(H,23,24)

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Potential Energy
Epot(MMFF94)=95.8886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.868 g/mol  logS: -8.16889  SlogP: 6.474  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00782442  Sterimol/B1: 2.67219  Sterimol/B2: 3.0687  Sterimol/B3: 4.09355
  Sterimol/B4: 4.54705  Sterimol/L: 20.3955 
 
 Surface and Volume Properties
  Accessible surface: 602.002  Positive charged surface: 255.869  Negative charged surface: 329.067  Volume: 331.625
  Hydrophobic surface: 570.273  Hydrophilic surface: 31.729
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.