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ASINEX-ZINC00422731

 MMsINC code: MMs00134479
Type: Neutral
Formula: C12H12ClN3O2S
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(OC)=O)n1C
InChI:   InChI=1/C12H12ClN3O2S/c1-16-11(8-3-5-9(13)6-4-8)14-15-12(16)19-7-10(17)18-2/h3-6H,7H2,1-2H3

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Potential Energy
Epot(MMFF94)=51.4314 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 297.766 g/mol  logS: -5.32865  SlogP: 2.7598  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0100772  Sterimol/B1: 1.9906  Sterimol/B2: 2.15389  Sterimol/B3: 2.80099
  Sterimol/B4: 5.97936  Sterimol/L: 18.838 
 
 Surface and Volume Properties
  Accessible surface: 512.695  Positive charged surface: 290.855  Negative charged surface: 221.84  Volume: 258.5
  Hydrophobic surface: 397.064  Hydrophilic surface: 115.631
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.