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ENAMINE-ZINC03426639

 MMsINC code: MMs01434910
Type: Neutral
Formula: C17H13F2N3O2S
SMILES:   S(CC(=O)c1cc(F)ccc1F)c1[nH]nc(n1)-c1ccc(OC)cc1
InChI:   InChI=1/C17H13F2N3O2S/c1-24-12-5-2-10(3-6-12)16-20-17(22-21-16)25-9-15(23)13-8-11(18)4-7-14(13)19/h2-8H,9H2,1H3,(H,20,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.5059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.372 g/mol  logS: -7.03177  SlogP: 3.7335  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00444514  Sterimol/B1: 2.11882  Sterimol/B2: 2.37511  Sterimol/B3: 2.37703
  Sterimol/B4: 9.34854  Sterimol/L: 16.9685 
 
 Surface and Volume Properties
  Accessible surface: 595.441  Positive charged surface: 324.072  Negative charged surface: 271.369  Volume: 307.125
  Hydrophobic surface: 438.558  Hydrophilic surface: 156.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.