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ENAMINE-ZINC04987568

 MMsINC code: MMs01572776
Type: Neutral
Formula: C17H20FN3O2S
SMILES:   S(CC(=O)NC1CCCCCC1)c1oc(nn1)-c1ccccc1F
InChI:   InChI=1/C17H20FN3O2S/c18-14-10-6-5-9-13(14)16-20-21-17(23-16)24-11-15(22)19-12-7-3-1-2-4-8-12/h5-6,9-10,12H,1-4,7-8,11H2,(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.5545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.43 g/mol  logS: -7.42896  SlogP: 3.8068  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196948  Sterimol/B1: 2.63754  Sterimol/B2: 2.97535  Sterimol/B3: 3.71009
  Sterimol/B4: 5.06231  Sterimol/L: 20.9432 
 
 Surface and Volume Properties
  Accessible surface: 605.728  Positive charged surface: 364.82  Negative charged surface: 240.907  Volume: 317.875
  Hydrophobic surface: 466.157  Hydrophilic surface: 139.571
 
 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.