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ENAMINE-ZINC04947115

 MMsINC code: MMs01568253
Type: Neutral
Formula: C17H17FN4O2S
SMILES:   S(C(C(=O)NCc1occc1)C)c1nnc(n1C)-c1ccccc1F
InChI:   InChI=1/C17H17FN4O2S/c1-11(16(23)19-10-12-6-5-9-24-12)25-17-21-20-15(22(17)2)13-7-3-4-8-14(13)18/h3-9,11H,10H2,1-2H3,(H,19,23)/t11-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.413 g/mol  logS: -6.50042  SlogP: 3.6368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0346014  Sterimol/B1: 1.969  Sterimol/B2: 3.74988  Sterimol/B3: 4.73615
  Sterimol/B4: 4.87212  Sterimol/L: 20.1938 
 
 Surface and Volume Properties
  Accessible surface: 617.015  Positive charged surface: 339.306  Negative charged surface: 277.709  Volume: 323.875
  Hydrophobic surface: 478.203  Hydrophilic surface: 138.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.