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ASINEX-ZINC00792983

MMsINC code: MMs00165559

Type: Neutral
Formula: C18H14FN3O3S
SMILES:   S(=O)(=O)(Nc1ncccc1)c1cc(ccc1)C(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C18H14FN3O3S/c19-14-7-9-15(10-8-14)21-18(23)13-4-3-5-16(12-13)26(24,25)22-17-6-1-2-11-20-17/h1-12H,(H,20,22)(H,21,23)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=53.563 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.392 g/mol  logS: -4.36481  SlogP: 3.2738  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526047  Sterimol/B1: 2.13421  Sterimol/B2: 2.82742  Sterimol/B3: 5.40609
  Sterimol/B4: 8.55535  Sterimol/L: 15.7752 
 
 Surface and Volume Properties
  Accessible surface: 580.129  Positive charged surface: 286.494  Negative charged surface: 293.634  Volume: 318.375
  Hydrophobic surface: 460.087  Hydrophilic surface: 120.042
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.