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IBS-ZINC00533219

 MMsINC code: MMs01748511
Type: Neutral
Formula: C12H13ClN4S
SMILES:   Clc1ccccc1-c1nnc(SCC(C)=C)n1N
InChI:   InChI=1/C12H13ClN4S/c1-8(2)7-18-12-16-15-11(17(12)14)9-5-3-4-6-10(9)13/h3-6H,1,7,14H2,2H3

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Potential Energy
Epot(MMFF94)=54.2634 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.783 g/mol  logS: -5.51958  SlogP: 2.9805  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0321553  Sterimol/B1: 2.5731  Sterimol/B2: 2.60457  Sterimol/B3: 3.87635
  Sterimol/B4: 5.97841  Sterimol/L: 16.2294 
 
 Surface and Volume Properties
  Accessible surface: 502.137  Positive charged surface: 252.289  Negative charged surface: 249.848  Volume: 253.875
  Hydrophobic surface: 340.219  Hydrophilic surface: 161.918
 
 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.