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ASINEX-ZINC05019712

 MMsINC code: MMs00437871
Type: Neutral
Formula: C20H20ClNO2S
SMILES:   Clc1ccc(cc1)COc1ccc(cc1OC)CNCc1sccc1
InChI:   InChI=1/C20H20ClNO2S/c1-23-20-11-16(12-22-13-18-3-2-10-25-18)6-9-19(20)24-14-15-4-7-17(21)8-5-15/h2-11,22H,12-14H2,1H3

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Potential Energy
Epot(MMFF94)=82.0145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.904 g/mol  logS: -5.3029  SlogP: 6.0781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809008  Sterimol/B1: 2.11109  Sterimol/B2: 2.91548  Sterimol/B3: 5.44126
  Sterimol/B4: 8.13879  Sterimol/L: 20.4161 
 
 Surface and Volume Properties
  Accessible surface: 679.729  Positive charged surface: 378.852  Negative charged surface: 300.877  Volume: 355.125
  Hydrophobic surface: 636.771  Hydrophilic surface: 42.958
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00437872
ASINEX-ZINC05019712