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ASINEX-ZINC00288561

 MMsINC code: MMs00109761
Type: Neutral
Formula: C12H12ClN3S
SMILES:   Clc1ccc(cc1)C1=NNC(=S)N1CC(C)=C
InChI:   InChI=1/C12H12ClN3S/c1-8(2)7-16-11(14-15-12(16)17)9-3-5-10(13)6-4-9/h3-6H,1,7H2,2H3,(H,15,17)

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Potential Energy
Epot(MMFF94)=65.0476 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.768 g/mol  logS: -4.30994  SlogP: 2.7678  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179215  Sterimol/B1: 2.54412  Sterimol/B2: 2.62461  Sterimol/B3: 4.19399
  Sterimol/B4: 6.70162  Sterimol/L: 13.5933 
 
 Surface and Volume Properties
  Accessible surface: 450.904  Positive charged surface: 197.568  Negative charged surface: 253.336  Volume: 240.625
  Hydrophobic surface: 285.717  Hydrophilic surface: 165.187
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.