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ASINEX-ZINC00687033

 MMsINC code: MMs00148897
Type: Neutral
Formula: C17H14Cl2N2OS
SMILES:   Clc1cc(ccc1Cl)C(=O)Nc1sc2c(CCCCC2)c1C#N
InChI:   InChI=1/C17H14Cl2N2OS/c18-13-7-6-10(8-14(13)19)16(22)21-17-12(9-20)11-4-2-1-3-5-15(11)23-17/h6-8H,1-5H2,(H,21,22)

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Potential Energy
Epot(MMFF94)=85.6468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.284 g/mol  logS: -6.74342  SlogP: 5.44772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198108  Sterimol/B1: 2.65645  Sterimol/B2: 2.93408  Sterimol/B3: 3.25642
  Sterimol/B4: 7.02507  Sterimol/L: 17.9957 
 
 Surface and Volume Properties
  Accessible surface: 564.471  Positive charged surface: 269.094  Negative charged surface: 295.377  Volume: 311.375
  Hydrophobic surface: 470.497  Hydrophilic surface: 93.974
 
 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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.