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ENAMINE-ZINC04947255

 MMsINC code: MMs01568328
Type: Neutral
Formula: C16H15FN4O2S
SMILES:   S(CC(=O)NCc1occc1)c1nnc(n1C)-c1ccccc1F
InChI:   InChI=1/C16H15FN4O2S/c1-21-15(12-6-2-3-7-13(12)17)19-20-16(21)24-10-14(22)18-9-11-5-4-8-23-11/h2-8H,9-10H2,1H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.0934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.386 g/mol  logS: -6.17321  SlogP: 3.2483  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0227557  Sterimol/B1: 2.05133  Sterimol/B2: 2.79358  Sterimol/B3: 4.00173
  Sterimol/B4: 6.17974  Sterimol/L: 20.1875 
 
 Surface and Volume Properties
  Accessible surface: 599.335  Positive charged surface: 330.072  Negative charged surface: 269.264  Volume: 307.5
  Hydrophobic surface: 459.693  Hydrophilic surface: 139.642
 
 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.