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ASINEX-ZINC02485661

 MMsINC code: MMs00273039
Type: Neutral
Formula: C16H13ClN2OS
SMILES:   Clc1cc(ccc1)C(=O)Nc1sc2c(CCCC2)c1C#N
InChI:   InChI=1/C16H13ClN2OS/c17-11-5-3-4-10(8-11)15(20)19-16-13(9-18)12-6-1-2-7-14(12)21-16/h3-5,8H,1-2,6-7H2,(H,19,20)

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Potential Energy
Epot(MMFF94)=62.0322 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.812 g/mol  logS: -5.49391  SlogP: 4.40422  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0133579  Sterimol/B1: 2.80269  Sterimol/B2: 2.92696  Sterimol/B3: 2.97484
  Sterimol/B4: 6.70778  Sterimol/L: 16.1493 
 
 Surface and Volume Properties
  Accessible surface: 529.686  Positive charged surface: 274.376  Negative charged surface: 255.31  Volume: 284.25
  Hydrophobic surface: 434.505  Hydrophilic surface: 95.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.