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ENAMINE-ZINC04987322

 MMsINC code: MMs01572691
Type: Neutral
Formula: C17H20FN3O2S
SMILES:   S(CC(=O)NC1CCC(CC1)C)c1oc(nn1)-c1ccccc1F
InChI:   InChI=1/C17H20FN3O2S/c1-11-6-8-12(9-7-11)19-15(22)10-24-17-21-20-16(23-17)13-4-2-3-5-14(13)18/h2-5,11-12H,6-10H2,1H3,(H,19,22)/t11-,12+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.6682 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.43 g/mol  logS: -7.42896  SlogP: 3.6627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0323079  Sterimol/B1: 1.99993  Sterimol/B2: 3.08939  Sterimol/B3: 4.68755
  Sterimol/B4: 6.54577  Sterimol/L: 19.4109 
 
 Surface and Volume Properties
  Accessible surface: 610.55  Positive charged surface: 363.338  Negative charged surface: 247.213  Volume: 318.875
  Hydrophobic surface: 450.364  Hydrophilic surface: 160.186
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.