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ASINEX-ZINC00679193

 MMsINC code: MMs00148604
Type: Neutral
Formula: C20H20ClNO3S
SMILES:   Clc1cc(cc(OCC)c1OCc1sccc1)CNc1ccc(O)cc1
InChI:   InChI=1/C20H20ClNO3S/c1-2-24-19-11-14(12-22-15-5-7-16(23)8-6-15)10-18(21)20(19)25-13-17-4-3-9-26-17/h3-11,22-23H,2,12-13H2,1H3

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Potential Energy
Epot(MMFF94)=91.8625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.903 g/mol  logS: -5.32412  SlogP: 6.2297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0402047  Sterimol/B1: 2.44221  Sterimol/B2: 3.43668  Sterimol/B3: 3.89704
  Sterimol/B4: 9.51897  Sterimol/L: 20.5207 
 
 Surface and Volume Properties
  Accessible surface: 672.515  Positive charged surface: 369.985  Negative charged surface: 302.53  Volume: 360.5
  Hydrophobic surface: 565.105  Hydrophilic surface: 107.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.