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ASINEX-ZINC02091872

 MMsINC code: MMs00263685
Type: Neutral
Formula: C21H23ClN2O2S
SMILES:   Clc1cc(C)c(OCCCC(=O)Nc2sc3CC(CCc3c2C#N)C)cc1
InChI:   InChI=1/C21H23ClN2O2S/c1-13-5-7-16-17(12-23)21(27-19(16)10-13)24-20(25)4-3-9-26-18-8-6-15(22)11-14(18)2/h6,8,11,13H,3-5,7,9-10H2,1-2H3,(H,24,25)/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=75.2694 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.946 g/mol  logS: -6.33011  SlogP: 5.50404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00911642  Sterimol/B1: 2.08402  Sterimol/B2: 2.92439  Sterimol/B3: 2.98047
  Sterimol/B4: 8.7813  Sterimol/L: 22.9216 
 
 Surface and Volume Properties
  Accessible surface: 702.162  Positive charged surface: 424.682  Negative charged surface: 277.48  Volume: 377.875
  Hydrophobic surface: 577.104  Hydrophilic surface: 125.058
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.