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IFLAB-ZINC05155017

 MMsINC code: MMs02076778
Type: Neutral
Formula: C14H13F2N3O2S
SMILES:   S(CC(=O)Nc1ccc(F)cc1F)C=1NC(=O)C=C(N=1)CC
InChI:   InChI=1/C14H13F2N3O2S/c1-2-9-6-12(20)19-14(17-9)22-7-13(21)18-11-4-3-8(15)5-10(11)16/h3-6H,2,7H2,1H3,(H,18,21)(H,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.0498 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 325.339 g/mol  logS: -4.80876  SlogP: 2.4162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0191105  Sterimol/B1: 2.18728  Sterimol/B2: 2.50798  Sterimol/B3: 3.41852
  Sterimol/B4: 7.07468  Sterimol/L: 16.8538 
 
 Surface and Volume Properties
  Accessible surface: 546.227  Positive charged surface: 292.115  Negative charged surface: 254.112  Volume: 273
  Hydrophobic surface: 354.562  Hydrophilic surface: 191.665
 
 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.