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ASINEX-ZINC02080192

 MMsINC code: MMs00263511
Type: Neutral
Formula: C20H21ClN2O2S
SMILES:   Clc1cc(C)c(OCCCC(=O)Nc2sc3c(CCCC3)c2C#N)cc1
InChI:   InChI=1/C20H21ClN2O2S/c1-13-11-14(21)8-9-17(13)25-10-4-7-19(24)23-20-16(12-22)15-5-2-3-6-18(15)26-20/h8-9,11H,2-7,10H2,1H3,(H,23,24)

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Potential Energy
Epot(MMFF94)=70.7682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.919 g/mol  logS: -5.81489  SlogP: 5.25804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00945261  Sterimol/B1: 2.03175  Sterimol/B2: 2.92971  Sterimol/B3: 2.98033
  Sterimol/B4: 8.32708  Sterimol/L: 22.0674 
 
 Surface and Volume Properties
  Accessible surface: 674.651  Positive charged surface: 407.628  Negative charged surface: 267.023  Volume: 362.5
  Hydrophobic surface: 570.795  Hydrophilic surface: 103.856
 
 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: no related molecules available.