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VITASM-ZINC04761448

 MMsINC code: MMs03964803
Type: Neutral
Formula: C18H15FN2O2S
SMILES:   S\1\C(=C/c2ccc(O)cc2)\C(=O)N(CC)/C/1=N\c1ccc(F)cc1
InChI:   InChI=1/C18H15FN2O2S/c1-2-21-17(23)16(11-12-3-9-15(22)10-4-12)24-18(21)20-14-7-5-13(19)6-8-14/h3-11,22H,2H2,1H3/b16-11+,20-18+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.2416 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.394 g/mol  logS: -5.16354  SlogP: 4.1552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0904609  Sterimol/B1: 2.08496  Sterimol/B2: 3.82042  Sterimol/B3: 5.2207
  Sterimol/B4: 5.96643  Sterimol/L: 15.8198 
 
 Surface and Volume Properties
  Accessible surface: 550.505  Positive charged surface: 288.343  Negative charged surface: 262.163  Volume: 304.625
  Hydrophobic surface: 403.503  Hydrophilic surface: 147.002
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.