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NCID-ZINC01661551

 MMsINC code: MMs02298620
Type: Neutral
Formula: C14H11FN2OS
SMILES:   s1c2c(nc1-c1cc(CO)c(N)cc1)cc(F)cc2
InChI:   InChI=1/C14H11FN2OS/c15-10-2-4-13-12(6-10)17-14(19-13)8-1-3-11(16)9(5-8)7-18/h1-6,18H,7,16H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.7979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 274.319 g/mol  logS: -4.54253  SlogP: 3.4433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00359366  Sterimol/B1: 2.37374  Sterimol/B2: 2.37636  Sterimol/B3: 2.80647
  Sterimol/B4: 6.50347  Sterimol/L: 14.737 
 
 Surface and Volume Properties
  Accessible surface: 474.958  Positive charged surface: 264.793  Negative charged surface: 210.165  Volume: 241.75
  Hydrophobic surface: 345.494  Hydrophilic surface: 129.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.