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CHEMDIV-ZINC02273818

 MMsINC code: MMs00872843
Type: Neutral
Formula: C18H16FN3O2S
SMILES:   s1c(nnc1NC(=O)c1ccccc1F)COc1ccc(cc1)CC
InChI:   InChI=1/C18H16FN3O2S/c1-2-12-7-9-13(10-8-12)24-11-16-21-22-18(25-16)20-17(23)14-5-3-4-6-15(14)19/h3-10H,2,11H2,1H3,(H,20,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.0821 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.409 g/mol  logS: -6.2273  SlogP: 4.33727  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246681  Sterimol/B1: 2.91471  Sterimol/B2: 3.15307  Sterimol/B3: 3.96396
  Sterimol/B4: 4.99616  Sterimol/L: 22.1157 
 
 Surface and Volume Properties
  Accessible surface: 626.849  Positive charged surface: 328.391  Negative charged surface: 298.459  Volume: 322
  Hydrophobic surface: 501.618  Hydrophilic surface: 125.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.