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PUBCHEM-ZINC02767713

 MMsINC code: MMs02920673
Type: Neutral
Formula: C19H19ClN2OS2
SMILES:   Clc1ccc(SC)cc1C(=O)Nc1sc2c(CCCCCC2)c1C#N
InChI:   InChI=1/C19H19ClN2OS2/c1-24-12-8-9-16(20)14(10-12)18(23)22-19-15(11-21)13-6-4-2-3-5-7-17(13)25-19/h8-10H,2-7H2,1H3,(H,22,23)

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Potential Energy
Epot(MMFF94)=133.595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.959 g/mol  logS: -7.54575  SlogP: 5.90632  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0280192  Sterimol/B1: 3.36135  Sterimol/B2: 3.53931  Sterimol/B3: 3.73607
  Sterimol/B4: 7.30823  Sterimol/L: 17.8093 
 
 Surface and Volume Properties
  Accessible surface: 611.932  Positive charged surface: 324.543  Negative charged surface: 287.389  Volume: 348.5
  Hydrophobic surface: 482.077  Hydrophilic surface: 129.855
 
 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.