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CHEMBLOCK-ZINC00970304

 MMsINC code: MMs00509786
Type: Neutral
Formula: C17H15FN4O2S
SMILES:   S(CC(=O)Nc1ccc(F)cc1)c1nnc(n1CC=C)-c1occc1
InChI:   InChI=1/C17H15FN4O2S/c1-2-9-22-16(14-4-3-10-24-14)20-21-17(22)25-11-15(23)19-13-7-5-12(18)6-8-13/h2-8,10H,1,9,11H2,(H,19,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.8142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.397 g/mol  logS: -6.54128  SlogP: 3.8604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130202  Sterimol/B1: 2.17606  Sterimol/B2: 2.39583  Sterimol/B3: 3.30763
  Sterimol/B4: 8.01592  Sterimol/L: 19.8827 
 
 Surface and Volume Properties
  Accessible surface: 617.487  Positive charged surface: 320.524  Negative charged surface: 296.963  Volume: 319.625
  Hydrophobic surface: 455.377  Hydrophilic surface: 162.11
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.