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PUBCHEM-ZINC00326820

 MMsINC code: MMs02655262
Type: Neutral
Formula: C17H18FN3O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)c1ccccc1F)CC1CC1)C
InChI:   InChI=1/C17H18FN3O2S/c1-11-8-19-17(24-11)20-15(22)10-21(9-12-6-7-12)16(23)13-4-2-3-5-14(13)18/h2-5,8,12H,6-7,9-10H2,1H3,(H,19,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.414 g/mol  logS: -4.1299  SlogP: 3.08152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0634579  Sterimol/B1: 3.28072  Sterimol/B2: 3.73739  Sterimol/B3: 5.3398
  Sterimol/B4: 7.71993  Sterimol/L: 15.7501 
 
 Surface and Volume Properties
  Accessible surface: 593.125  Positive charged surface: 354.638  Negative charged surface: 238.487  Volume: 315
  Hydrophobic surface: 473.345  Hydrophilic surface: 119.78
 
 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.