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CHEMDIV-ZINC06780908

 MMsINC code: MMs01021467
Type: Neutral
Formula: C18H16FN3O2S
SMILES:   s1c(cnc1NC(=O)C(=O)c1cc(n(c1C)-c1ccccc1F)C)C
InChI:   InChI=1/C18H16FN3O2S/c1-10-8-13(12(3)22(10)15-7-5-4-6-14(15)19)16(23)17(24)21-18-20-9-11(2)25-18/h4-9H,1-3H3,(H,20,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 357.409 g/mol  logS: -4.55383  SlogP: 3.81956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315652  Sterimol/B1: 2.16625  Sterimol/B2: 3.60765  Sterimol/B3: 3.88428
  Sterimol/B4: 7.14367  Sterimol/L: 19.5944 
 
 Surface and Volume Properties
  Accessible surface: 595.955  Positive charged surface: 335.262  Negative charged surface: 260.694  Volume: 321.25
  Hydrophobic surface: 503.069  Hydrophilic surface: 92.886
 
 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.