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ASINEX-ZINC00843767

 MMsINC code: MMs00188997
Type: Neutral
Formula: C20H13ClO3S
SMILES:   Clc1cc(-c2oc(cc2)\C=C\2/Sc3c(cccc3)C/2=O)c(OC)cc1
InChI:   InChI=1/C20H13ClO3S/c1-23-16-8-6-12(21)10-15(16)17-9-7-13(24-17)11-19-20(22)14-4-2-3-5-18(14)25-19/h2-11H,1H3/b19-11-

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Potential Energy
Epot(MMFF94)=87.7667 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.84 g/mol  logS: -7.53501  SlogP: 5.9381  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0704636  Sterimol/B1: 2.17127  Sterimol/B2: 2.26163  Sterimol/B3: 6.49734
  Sterimol/B4: 8.2871  Sterimol/L: 16.993 
 
 Surface and Volume Properties
  Accessible surface: 603.091  Positive charged surface: 313.911  Negative charged surface: 289.18  Volume: 324.5
  Hydrophobic surface: 538.775  Hydrophilic surface: 64.316
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.