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ENAMINE-ZINC03551678

 MMsINC code: MMs01503844
Type: Neutral
Formula: C18H17FN2OS
SMILES:   s1c2c(nc1CCCC(=O)NCc1ccc(F)cc1)cccc2
InChI:   InChI=1/C18H17FN2OS/c19-14-10-8-13(9-11-14)12-20-17(22)6-3-7-18-21-15-4-1-2-5-16(15)23-18/h1-2,4-5,8-11H,3,6-7,12H2,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.7579 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: 0.030524  Sterimol/B1: 2.86942  Sterimol/B2: 2.89418  Sterimol/B3: 4.1191
  Sterimol/B4: 5.0914  Sterimol/L: 20.7139 
 
 Surface and Volume Properties
  Accessible surface: 606.066  Positive charged surface: 349.304  Negative charged surface: 256.761  Volume: 306.875
  Hydrophobic surface: 535.047  Hydrophilic surface: 71.019
 
 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.