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ASINEX-ZINC00413239

 MMsINC code: MMs00130027
Type: Neutral
Formula: C16H15FN4O2S
SMILES:   S(CC(=O)Nc1cc(F)ccc1)c1nnc(n1CC)-c1occc1
InChI:   InChI=1/C16H15FN4O2S/c1-2-21-15(13-7-4-8-23-13)19-20-16(21)24-10-14(22)18-12-6-3-5-11(17)9-12/h3-9H,2,10H2,1H3,(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.77 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.386 g/mol  logS: -6.37226  SlogP: 3.6943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118676  Sterimol/B1: 2.29577  Sterimol/B2: 2.47751  Sterimol/B3: 3.31702
  Sterimol/B4: 6.87819  Sterimol/L: 19.6411 
 
 Surface and Volume Properties
  Accessible surface: 590.124  Positive charged surface: 318.332  Negative charged surface: 271.792  Volume: 305
  Hydrophobic surface: 457.522  Hydrophilic surface: 132.602
 
 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.