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PUBCHEM-ZINC00817962

 MMsINC code: MMs02738675
Type: Neutral
Formula: C19H18FN3O2S
SMILES:   s1c(C(=O)N2CCCCC2)c(C)c(C#N)c1NC(=O)c1ccccc1F
InChI:   InChI=1/C19H18FN3O2S/c1-12-14(11-21)18(22-17(24)13-7-3-4-8-15(13)20)26-16(12)19(25)23-9-5-2-6-10-23/h3-4,7-8H,2,5-6,9-10H2,1H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.436 g/mol  logS: -5.07347  SlogP: 3.9457  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422344  Sterimol/B1: 2.74921  Sterimol/B2: 3.37349  Sterimol/B3: 3.42814
  Sterimol/B4: 8.17167  Sterimol/L: 17.6008 
 
 Surface and Volume Properties
  Accessible surface: 604.656  Positive charged surface: 355.402  Negative charged surface: 249.254  Volume: 332.875
  Hydrophobic surface: 484.798  Hydrophilic surface: 119.858
 
 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.