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APOLLO-ZINC00163414

 MMsINC code: MMs00047150
Type: Neutral
Formula: C8H6Cl2N4S
SMILES:   Clc1cc(cc(Cl)c1)-c1nnc(S)n1N
InChI:   InChI=1/C8H6Cl2N4S/c9-5-1-4(2-6(10)3-5)7-12-13-8(15)14(7)11/h1-3H,11H2,(H,13,15)

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Potential Energy
Epot(MMFF94)=47.4791 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.136 g/mol  logS: -5.73727  SlogP: 2.2544  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229719  Sterimol/B1: 2.47003  Sterimol/B2: 2.57655  Sterimol/B3: 2.8637
  Sterimol/B4: 6.39548  Sterimol/L: 13.0875 
 
 Surface and Volume Properties
  Accessible surface: 423.869  Positive charged surface: 143.137  Negative charged surface: 280.732  Volume: 202.75
  Hydrophobic surface: 269.168  Hydrophilic surface: 154.701
 
 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.