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CHEMBLOCK-ZINC04722374

 MMsINC code: MMs00573722
Type: Neutral
Formula: C17H14FN3OS
SMILES:   s1c(C(=O)c2ccc(F)cc2)c(nc1NCc1ccccc1)N
InChI:   InChI=1/C17H14FN3OS/c18-13-8-6-12(7-9-13)14(22)15-16(19)21-17(23-15)20-10-11-4-2-1-3-5-11/h1-9H,10,19H2,(H,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.383 g/mol  logS: -4.97346  SlogP: 3.9739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0434619  Sterimol/B1: 3.58843  Sterimol/B2: 3.60367  Sterimol/B3: 3.76312
  Sterimol/B4: 6.90904  Sterimol/L: 17.4979 
 
 Surface and Volume Properties
  Accessible surface: 566.557  Positive charged surface: 308.319  Negative charged surface: 258.238  Volume: 294.125
  Hydrophobic surface: 429.935  Hydrophilic surface: 136.622
 
 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.