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IFLAB-ZINC05155012

 MMsINC code: MMs02076773
Type: Neutral
Formula: C14H14FN3O2S
SMILES:   S(CC(=O)Nc1cc(F)ccc1)C=1NC(=O)C=C(N=1)CC
InChI:   InChI=1/C14H14FN3O2S/c1-2-10-7-12(19)18-14(17-10)21-8-13(20)16-11-5-3-4-9(15)6-11/h3-7H,2,8H2,1H3,(H,16,20)(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.8014 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 307.349 g/mol  logS: -4.51378  SlogP: 2.2771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0194036  Sterimol/B1: 2.18979  Sterimol/B2: 2.50843  Sterimol/B3: 3.41725
  Sterimol/B4: 7.07687  Sterimol/L: 16.5717 
 
 Surface and Volume Properties
  Accessible surface: 548.025  Positive charged surface: 303.473  Negative charged surface: 244.552  Volume: 271
  Hydrophobic surface: 350.193  Hydrophilic surface: 197.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.