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ENAMINE-ZINC03423029

MMsINC code: MMs01433003

Type: Neutral
Formula: C18H15FN2OS
SMILES:   s1c2c(nc1C1N(CCC1)C(=O)c1cc(F)ccc1)cccc2
InChI:   InChI=1/C18H15FN2OS/c19-13-6-3-5-12(11-13)18(22)21-10-4-8-15(21)17-20-14-7-1-2-9-16(14)23-17/h1-3,5-7,9,11,15H,4,8,10H2/t15-/m0/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=81.1973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.395 g/mol  logS: -4.55721  SlogP: 4.5082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122123  Sterimol/B1: 3.27848  Sterimol/B2: 3.47654  Sterimol/B3: 4.27536
  Sterimol/B4: 6.64985  Sterimol/L: 15.308 
 
 Surface and Volume Properties
  Accessible surface: 541.237  Positive charged surface: 294.389  Negative charged surface: 246.848  Volume: 296.875
  Hydrophobic surface: 494.38  Hydrophilic surface: 46.857
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.