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MAYBRIDGE-ZINC00114400

 MMsINC code: MMs02133986
Type: Neutral
Formula: C18H16FN3OS
SMILES:   s1cccc1-c1nn(-c2ccc(F)cc2)c(NC(=O)C2CCC2)c1
InChI:   InChI=1/C18H16FN3OS/c19-13-6-8-14(9-7-13)22-17(20-18(23)12-3-1-4-12)11-15(21-22)16-5-2-10-24-16/h2,5-12H,1,3-4H2,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0285 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.41 g/mol  logS: -5.18893  SlogP: 4.4785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435938  Sterimol/B1: 2.67762  Sterimol/B2: 3.17423  Sterimol/B3: 3.62446
  Sterimol/B4: 9.89661  Sterimol/L: 14.891 
 
 Surface and Volume Properties
  Accessible surface: 584.616  Positive charged surface: 170.426  Negative charged surface: 249.93  Volume: 313
  Hydrophobic surface: 544.498  Hydrophilic surface: 40.118
 
 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.