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ASINEX-ZINC00298272

 MMsINC code: MMs00112756
Type: Neutral
Formula: C17H15ClN2OS
SMILES:   Clc1cc(ccc1)C(=O)Nc1sc2CC(CCc2c1C#N)C
InChI:   InChI=1/C17H15ClN2OS/c1-10-5-6-13-14(9-19)17(22-15(13)7-10)20-16(21)11-3-2-4-12(18)8-11/h2-4,8,10H,5-7H2,1H3,(H,20,21)/t10-/m1/s1

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Potential Energy
Epot(MMFF94)=66.6403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.839 g/mol  logS: -6.00913  SlogP: 4.65022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.013162  Sterimol/B1: 2.80477  Sterimol/B2: 2.9657  Sterimol/B3: 3.09394
  Sterimol/B4: 6.75668  Sterimol/L: 17.4141 
 
 Surface and Volume Properties
  Accessible surface: 563.732  Positive charged surface: 293.265  Negative charged surface: 270.467  Volume: 301.625
  Hydrophobic surface: 442.452  Hydrophilic surface: 121.28
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.