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ASINEX-ZINC06679249

 MMsINC code: MMs00443344
Type: Neutral
Formula: C18H16FN3OS2
SMILES:   S1C(C)C(=O)Nc2n(nc(c2C1c1ccsc1)C)-c1ccc(F)cc1
InChI:   InChI=1/C18H16FN3OS2/c1-10-15-16(12-7-8-24-9-12)25-11(2)18(23)20-17(15)22(21-10)14-5-3-13(19)4-6-14/h3-9,11,16H,1-2H3,(H,20,23)/t11-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.476 g/mol  logS: -5.52365  SlogP: 4.64002  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0759548  Sterimol/B1: 2.22807  Sterimol/B2: 2.23468  Sterimol/B3: 4.44894
  Sterimol/B4: 8.19496  Sterimol/L: 15.8614 
 
 Surface and Volume Properties
  Accessible surface: 557.86  Positive charged surface: 251.151  Negative charged surface: 306.709  Volume: 322.25
  Hydrophobic surface: 453.292  Hydrophilic surface: 104.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.