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IFLAB-ZINC04275234

 MMsINC code: MMs02033959
Type: Neutral
Formula: C17H14ClN3O2S
SMILES:   Clc1ccc(cc1)C(=O)Nc1sc2c(CCN(C2)C(=O)C)c1C#N
InChI:   InChI=1/C17H14ClN3O2S/c1-10(22)21-7-6-13-14(8-19)17(24-15(13)9-21)20-16(23)11-2-4-12(18)5-3-11/h2-5H,6-7,9H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=74.9255 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.837 g/mol  logS: -4.78939  SlogP: 3.69645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0225006  Sterimol/B1: 2.10811  Sterimol/B2: 2.13033  Sterimol/B3: 4.16182
  Sterimol/B4: 7.68219  Sterimol/L: 18.6151 
 
 Surface and Volume Properties
  Accessible surface: 578.666  Positive charged surface: 289.039  Negative charged surface: 289.627  Volume: 314.875
  Hydrophobic surface: 440.964  Hydrophilic surface: 137.702
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.