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MAYBRIDGE-ZINC01047602

 MMsINC code: MMs02157084
Type: Neutral
Formula: C18H12FN3OS2
SMILES:   s1c(-c2n(ncc2)C(=O)c2ccc(F)cc2)c(nc1-c1sccc1)C
InChI:   InChI=1/C18H12FN3OS2/c1-11-16(25-17(21-11)15-3-2-10-24-15)14-8-9-20-22(14)18(23)12-4-6-13(19)7-5-12/h2-10H,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.444 g/mol  logS: -6.02033  SlogP: 4.87112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0428097  Sterimol/B1: 2.35499  Sterimol/B2: 2.52805  Sterimol/B3: 4.8867
  Sterimol/B4: 8.18627  Sterimol/L: 17.2242 
 
 Surface and Volume Properties
  Accessible surface: 589.238  Positive charged surface: 295.306  Negative charged surface: 293.932  Volume: 319
  Hydrophobic surface: 547.249  Hydrophilic surface: 41.989
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.