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ENAMINE-ZINC03304233

 MMsINC code: MMs01360180
Type: Neutral
Formula: C17H16FN3OS
SMILES:   s1c2n(nc(c2cc1C(=O)N1CCCC1)C)-c1ccc(F)cc1
InChI:   InChI=1/C17H16FN3OS/c1-11-14-10-15(16(22)20-8-2-3-9-20)23-17(14)21(19-11)13-6-4-12(18)5-7-13/h4-7,10H,2-3,8-9H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.458 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.399 g/mol  logS: -5.15753  SlogP: 3.77052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0352044  Sterimol/B1: 1.97818  Sterimol/B2: 2.79522  Sterimol/B3: 3.27863
  Sterimol/B4: 9.98705  Sterimol/L: 15.1916 
 
 Surface and Volume Properties
  Accessible surface: 556.683  Positive charged surface: 319.148  Negative charged surface: 231.858  Volume: 299.125
  Hydrophobic surface: 505.501  Hydrophilic surface: 51.182
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.