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NIH-ZINC06577937

 MMsINC code: MMs02542270
Type: Neutral
Formula: C21H22FN3O5S
SMILES:   S(=O)(=O)(N(CC(=O)Nc1cc(F)ccc1)c1ccc(OCC)cc1)c1c(noc1C)C
InChI:   InChI=1/C21H22FN3O5S/c1-4-29-19-10-8-18(9-11-19)25(31(27,28)21-14(2)24-30-15(21)3)13-20(26)23-17-7-5-6-16(22)12-17/h5-12H,4,13H2,1-3H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.73 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 447.487 g/mol  logS: -5.06443  SlogP: 3.66324  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110727  Sterimol/B1: 2.12516  Sterimol/B2: 3.94527  Sterimol/B3: 4.31966
  Sterimol/B4: 11.681  Sterimol/L: 16.3037 
 
 Surface and Volume Properties
  Accessible surface: 691.768  Positive charged surface: 381.185  Negative charged surface: 310.583  Volume: 393
  Hydrophobic surface: 563.398  Hydrophilic surface: 128.37
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.