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PUBCHEM-ZINC02758672

 MMsINC code: MMs02917984
Type: Neutral
Formula: C15H12F2N2OS
SMILES:   s1c(C)c(CC)c(C#N)c1NC(=O)c1cc(F)ccc1F
InChI:   InChI=1/C15H12F2N2OS/c1-3-10-8(2)21-15(12(10)7-18)19-14(20)11-6-9(16)4-5-13(11)17/h4-6H,3H2,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.9444 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.336 g/mol  logS: -5.24985  SlogP: 4.02107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0213804  Sterimol/B1: 2.06877  Sterimol/B2: 3.63414  Sterimol/B3: 4.02269
  Sterimol/B4: 5.72835  Sterimol/L: 15.4979 
 
 Surface and Volume Properties
  Accessible surface: 511.152  Positive charged surface: 252.711  Negative charged surface: 258.441  Volume: 267.375
  Hydrophobic surface: 397.99  Hydrophilic surface: 113.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.