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IFLAB-ZINC04275236

 MMsINC code: MMs02033961
Type: Neutral
Formula: C17H14ClN3O2S
SMILES:   Clc1cc(ccc1)C(=O)Nc1sc2c(CCN(C2)C(=O)C)c1C#N
InChI:   InChI=1/C17H14ClN3O2S/c1-10(22)21-6-5-13-14(8-19)17(24-15(13)9-21)20-16(23)11-3-2-4-12(18)7-11/h2-4,7H,5-6,9H2,1H3,(H,20,23)

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Potential Energy
Epot(MMFF94)=75.683 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: 0.0240526  Sterimol/B1: 2.16931  Sterimol/B2: 2.35974  Sterimol/B3: 4.25188
  Sterimol/B4: 7.62666  Sterimol/L: 17.4498 
 
 Surface and Volume Properties
  Accessible surface: 582.499  Positive charged surface: 291.571  Negative charged surface: 290.928  Volume: 312.75
  Hydrophobic surface: 438.127  Hydrophilic surface: 144.372
 
 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.