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PUBCHEM-ZINC01078715

 MMsINC code: MMs02765538
Type: Neutral
Formula: C17H16FN3O3S
SMILES:   S(=O)(=O)(n1nc(N)c(c1)-c1ccc(OCC)cc1)c1ccc(F)cc1
InChI:   InChI=1/C17H16FN3O3S/c1-2-24-14-7-3-12(4-8-14)16-11-21(20-17(16)19)25(22,23)15-9-5-13(18)6-10-15/h3-11H,2H2,1H3,(H2,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.0379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.397 g/mol  logS: -4.89297  SlogP: 2.9071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.055851  Sterimol/B1: 3.3134  Sterimol/B2: 3.58535  Sterimol/B3: 4.82345
  Sterimol/B4: 6.68554  Sterimol/L: 17.2167 
 
 Surface and Volume Properties
  Accessible surface: 602.488  Positive charged surface: 323.084  Negative charged surface: 279.405  Volume: 313.5
  Hydrophobic surface: 421.117  Hydrophilic surface: 181.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.