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IFLAB-ZINC04249003

 MMsINC code: MMs02029635
Type: Neutral
Formula: C13H13FN4O2S
SMILES:   S(CC(=O)NCc1ccc(F)cc1)C1=NC(=O)C(=NN1)C
InChI:   InChI=1/C13H13FN4O2S/c1-8-12(20)16-13(18-17-8)21-7-11(19)15-6-9-2-4-10(14)5-3-9/h2-5H,6-7H2,1H3,(H,15,19)(H,16,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5911 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.337 g/mol  logS: -4.22272  SlogP: 1.3032  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388503  Sterimol/B1: 2.63213  Sterimol/B2: 3.61756  Sterimol/B3: 3.62134
  Sterimol/B4: 5.89425  Sterimol/L: 17.9287 
 
 Surface and Volume Properties
  Accessible surface: 544.803  Positive charged surface: 304.497  Negative charged surface: 240.305  Volume: 266
  Hydrophobic surface: 334.058  Hydrophilic surface: 210.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.