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ASINEX-ZINC04993849

 MMsINC code: MMs00426367
Type: Neutral
Formula: C16H18FN5OS
SMILES:   S(CCCNCc1oc(cc1)-c1ccccc1F)c1nnnn1C
InChI:   InChI=1/C16H18FN5OS/c1-22-16(19-20-21-22)24-10-4-9-18-11-12-7-8-15(23-12)13-5-2-3-6-14(13)17/h2-3,5-8,18H,4,9-11H2,1H3

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Potential Energy
Epot(MMFF94)=47.7224 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.418 g/mol  logS: -5.03095  SlogP: 3.5068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0419412  Sterimol/B1: 2.31338  Sterimol/B2: 3.3619  Sterimol/B3: 4.56187
  Sterimol/B4: 6.25337  Sterimol/L: 20.688 
 
 Surface and Volume Properties
  Accessible surface: 632.475  Positive charged surface: 374.443  Negative charged surface: 223.133  Volume: 319.125
  Hydrophobic surface: 515.567  Hydrophilic surface: 116.908
 
 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


MMs00426368
ASINEX-ZINC04993849