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APOLLO-ZINC02570667

 MMsINC code: MMs00054662
Type: Neutral
Formula: C13H8Cl3N3O2S
SMILES:   Clc1nc(SC)nc(Cl)c1\C=N\OC(=O)c1ccc(Cl)cc1
InChI:   InChI=1/C13H8Cl3N3O2S/c1-22-13-18-10(15)9(11(16)19-13)6-17-21-12(20)7-2-4-8(14)5-3-7/h2-6H,1H3/b17-6+

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Potential Energy
Epot(MMFF94)=75.0701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.651 g/mol  logS: -7.03361  SlogP: 4.3496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0024849  Sterimol/B1: 2.37457  Sterimol/B2: 2.37542  Sterimol/B3: 2.55004
  Sterimol/B4: 7.28639  Sterimol/L: 19.1896 
 
 Surface and Volume Properties
  Accessible surface: 576.271  Positive charged surface: 218.117  Negative charged surface: 358.155  Volume: 291.875
  Hydrophobic surface: 429.093  Hydrophilic surface: 147.178
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.