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ENAMINE-ZINC04947100

 MMsINC code: MMs01568245
Type: Neutral
Formula: C16H14FN3O3S
SMILES:   S(Cc1oc(cc1)C(OC)=O)c1nnc(n1C)-c1ccccc1F
InChI:   InChI=1/C16H14FN3O3S/c1-20-14(11-5-3-4-6-12(11)17)18-19-16(20)24-9-10-7-8-13(23-10)15(21)22-2/h3-8H,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.7636 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.37 g/mol  logS: -6.53529  SlogP: 3.9187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0461573  Sterimol/B1: 2.00269  Sterimol/B2: 4.17038  Sterimol/B3: 5.0462
  Sterimol/B4: 5.36923  Sterimol/L: 19.7263 
 
 Surface and Volume Properties
  Accessible surface: 596.555  Positive charged surface: 356.527  Negative charged surface: 240.028  Volume: 303.375
  Hydrophobic surface: 462.549  Hydrophilic surface: 134.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.