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ASINEX-ZINC04898392

 MMsINC code: MMs00398636
Type: Neutral
Formula: C12H11FN4OS2
SMILES:   s1nc(SCC=C)nc1NC(=O)Nc1ccccc1F
InChI:   InChI=1/C12H11FN4OS2/c1-2-7-19-12-16-11(20-17-12)15-10(18)14-9-6-4-3-5-8(9)13/h2-6H,1,7H2,(H2,14,15,16,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.0575 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.377 g/mol  logS: -5.60461  SlogP: 3.5993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0123924  Sterimol/B1: 2.1582  Sterimol/B2: 3.384  Sterimol/B3: 3.7714
  Sterimol/B4: 4.36057  Sterimol/L: 19.1332 
 
 Surface and Volume Properties
  Accessible surface: 530.235  Positive charged surface: 306.507  Negative charged surface: 223.728  Volume: 260.25
  Hydrophobic surface: 323.45  Hydrophilic surface: 206.785
 
 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.