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ENAMINE-ZINC03599096

 MMsINC code: MMs01520740
Type: Neutral
Formula: C17H14FN5OS
SMILES:   S(CC(=O)Nc1cc(F)ccc1C)c1n2-c3c(Nc2nn1)cccc3
InChI:   InChI=1/C17H14FN5OS/c1-10-6-7-11(18)8-13(10)19-15(24)9-25-17-22-21-16-20-12-4-2-3-5-14(12)23(16)17/h2-8H,9H2,1H3,(H,19,24)(H,20,21)

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Potential Energy
Epot(MMFF94)=109.173 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.397 g/mol  logS: -6.35283  SlogP: 3.50262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0105402  Sterimol/B1: 2.22421  Sterimol/B2: 2.99599  Sterimol/B3: 3.31463
  Sterimol/B4: 6.89735  Sterimol/L: 18.3034 
 
 Surface and Volume Properties
  Accessible surface: 590.77  Positive charged surface: 313.319  Negative charged surface: 277.452  Volume: 309.375
  Hydrophobic surface: 428.788  Hydrophilic surface: 161.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.