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ASINEX-ZINC04945286

 MMsINC code: MMs00410236
Type: Neutral
Formula: C14H15ClN2O2S
SMILES:   Clc1ccccc1OCCSC=1NC(=O)C=C(N=1)CC
InChI:   InChI=1/C14H15ClN2O2S/c1-2-10-9-13(18)17-14(16-10)20-8-7-19-12-6-4-3-5-11(12)15/h3-6,9H,2,7-8H2,1H3,(H,16,17,18)

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Potential Energy
Epot(MMFF94)=21.3916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.805 g/mol  logS: -4.80138  SlogP: 3.2317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186512  Sterimol/B1: 2.10635  Sterimol/B2: 2.63178  Sterimol/B3: 3.45591
  Sterimol/B4: 7.10054  Sterimol/L: 16.4706 
 
 Surface and Volume Properties
  Accessible surface: 553.996  Positive charged surface: 298.938  Negative charged surface: 255.058  Volume: 279
  Hydrophobic surface: 402.541  Hydrophilic surface: 151.455
 
 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.