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CHEMDIV-ZINC00053951

 MMsINC code: MMs00830109
Type: Neutral
Formula: C15H12FN5OS
SMILES:   S(CC(=O)Nc1ccccc1F)c1nnnn1-c1ccccc1
InChI:   InChI=1/C15H12FN5OS/c16-12-8-4-5-9-13(12)17-14(22)10-23-15-18-19-20-21(15)11-6-2-1-3-7-11/h1-9H,10H2,(H,17,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.359 g/mol  logS: -4.96788  SlogP: 2.5322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0214067  Sterimol/B1: 2.41688  Sterimol/B2: 2.63695  Sterimol/B3: 3.02949
  Sterimol/B4: 7.50402  Sterimol/L: 17.2315 
 
 Surface and Volume Properties
  Accessible surface: 556.839  Positive charged surface: 254.781  Negative charged surface: 268.186  Volume: 283.625
  Hydrophobic surface: 446.039  Hydrophilic surface: 110.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.