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ASINEX-ZINC04541114

 MMsINC code: MMs00351035
Type: Neutral
Formula: C15H16FN3O2S
SMILES:   S(CC(=O)Nc1ccc(F)cc1)C=1NC(=O)C=C(N=1)CCC
InChI:   InChI=1/C15H16FN3O2S/c1-2-3-12-8-13(20)19-15(18-12)22-9-14(21)17-11-6-4-10(16)5-7-11/h4-8H,2-3,9H2,1H3,(H,17,21)(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.376 g/mol  logS: -5.029  SlogP: 2.6672  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0193751  Sterimol/B1: 2.12499  Sterimol/B2: 2.60847  Sterimol/B3: 3.00047
  Sterimol/B4: 8.56689  Sterimol/L: 16.746 
 
 Surface and Volume Properties
  Accessible surface: 572.519  Positive charged surface: 327.793  Negative charged surface: 244.726  Volume: 287
  Hydrophobic surface: 382.831  Hydrophilic surface: 189.688
 
 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.