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ENAMINE-ZINC03477886

 MMsINC code: MMs01464412
Type: Neutral
Formula: C16H12FN3O2S
SMILES:   S(CC(=O)Nc1ccc(F)cc1)c1oc(nn1)-c1ccccc1
InChI:   InChI=1/C16H12FN3O2S/c17-12-6-8-13(9-7-12)18-14(21)10-23-16-20-19-15(22-16)11-4-2-1-3-5-11/h1-9H,10H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0938 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.355 g/mol  logS: -7.26646  SlogP: 3.6065  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00632255  Sterimol/B1: 2.52601  Sterimol/B2: 2.75276  Sterimol/B3: 3.61971
  Sterimol/B4: 3.92805  Sterimol/L: 20.7362 
 
 Surface and Volume Properties
  Accessible surface: 577.355  Positive charged surface: 282.118  Negative charged surface: 295.237  Volume: 289.125
  Hydrophobic surface: 424.131  Hydrophilic surface: 153.224
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.