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APOLLO-ZINC00244786

 MMsINC code: MMs00048584
Type: Neutral
Formula: C8H6Cl2N4S
SMILES:   Clc1cc(Cl)ccc1-c1nnc(S)n1N
InChI:   InChI=1/C8H6Cl2N4S/c9-4-1-2-5(6(10)3-4)7-12-13-8(15)14(7)11/h1-3H,11H2,(H,13,15)

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Potential Energy
Epot(MMFF94)=52.9021 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: 0.059565  Sterimol/B1: 2.26571  Sterimol/B2: 2.4873  Sterimol/B3: 3.6106
  Sterimol/B4: 6.23487  Sterimol/L: 13.8689 
 
 Surface and Volume Properties
  Accessible surface: 422.48  Positive charged surface: 152.533  Negative charged surface: 269.947  Volume: 203.125
  Hydrophobic surface: 268.663  Hydrophilic surface: 153.817
 
 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.