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PUBCHEM-ZINC02046927

 MMsINC code: MMs02865190
Type: Neutral
Formula: C16H16FN5OS
SMILES:   S=C(Nc1ncc(cc1)C#N)NCCc1nccc(OCC)c1F
InChI:   InChI=1/C16H16FN5OS/c1-2-23-13-6-8-19-12(15(13)17)5-7-20-16(24)22-14-4-3-11(9-18)10-21-14/h3-4,6,8,10H,2,5,7H2,1H3,(H2,20,21,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.1327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 345.402 g/mol  logS: -3.4456  SlogP: 2.41515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0422845  Sterimol/B1: 2.43167  Sterimol/B2: 2.56115  Sterimol/B3: 5.38662
  Sterimol/B4: 6.22403  Sterimol/L: 20.7467 
 
 Surface and Volume Properties
  Accessible surface: 613.945  Positive charged surface: 396.307  Negative charged surface: 217.638  Volume: 315.75
  Hydrophobic surface: 394.062  Hydrophilic surface: 219.883
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.