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ENAMINE-ZINC02635633

 MMsINC code: MMs01265372
Type: Neutral
Formula: C18H17FN2OS
SMILES:   s1c2c(nc1CCCC(=O)NCc1ccccc1F)cccc2
InChI:   InChI=1/C18H17FN2OS/c19-14-7-2-1-6-13(14)12-20-17(22)10-5-11-18-21-15-8-3-4-9-16(15)23-18/h1-4,6-9H,5,10-12H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.411 g/mol  logS: -4.25598  SlogP: 4.34087  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312501  Sterimol/B1: 2.82746  Sterimol/B2: 3.30096  Sterimol/B3: 3.67837
  Sterimol/B4: 5.0547  Sterimol/L: 20.447 
 
 Surface and Volume Properties
  Accessible surface: 602.815  Positive charged surface: 345.913  Negative charged surface: 256.902  Volume: 308.25
  Hydrophobic surface: 531.973  Hydrophilic surface: 70.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.