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ENAMINE-ZINC03364529

 MMsINC code: MMs01397776
Type: Neutral
Formula: C15H12Cl2N4S
SMILES:   Clc1cc(ccc1)-c1nnc(SCc2ccc(Cl)cc2)n1N
InChI:   InChI=1/C15H12Cl2N4S/c16-12-6-4-10(5-7-12)9-22-15-20-19-14(21(15)18)11-2-1-3-13(17)8-11/h1-8H,9,18H2

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Potential Energy
Epot(MMFF94)=62.0102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.261 g/mol  logS: -7.50859  SlogP: 4.5244  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370334  Sterimol/B1: 2.64832  Sterimol/B2: 3.63211  Sterimol/B3: 3.65094
  Sterimol/B4: 6.01996  Sterimol/L: 19.3824 
 
 Surface and Volume Properties
  Accessible surface: 576.126  Positive charged surface: 244.642  Negative charged surface: 331.485  Volume: 300.25
  Hydrophobic surface: 452.16  Hydrophilic surface: 123.966
 
 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.