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ASINEX-ZINC04736284

 MMsINC code: MMs00368002
Type: Neutral
Formula: C18H14FN5OS2
SMILES:   s1c2c(nc1NC(=O)CSc1nnc(n1C)-c1cc(F)ccc1)cccc2
InChI:   InChI=1/C18H14FN5OS2/c1-24-16(11-5-4-6-12(19)9-11)22-23-18(24)26-10-15(25)21-17-20-13-7-2-3-8-14(13)27-17/h2-9H,10H2,1H3,(H,20,21,25)

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Potential Energy
Epot(MMFF94)=72.8232 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.474 g/mol  logS: -7.76445  SlogP: 4.3209  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0032681  Sterimol/B1: 2.10097  Sterimol/B2: 2.16726  Sterimol/B3: 2.66774
  Sterimol/B4: 5.93012  Sterimol/L: 22.4852 
 
 Surface and Volume Properties
  Accessible surface: 638.185  Positive charged surface: 339.861  Negative charged surface: 298.324  Volume: 340.25
  Hydrophobic surface: 483.269  Hydrophilic surface: 154.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.