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PUBCHEM-ZINC01135343

 MMsINC code: MMs02776897
Type: Neutral
Formula: C20H19FN4O3S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)Cc2ccc(F)cc2)cc1
InChI:   InChI=1/C20H19FN4O3S/c1-13-11-14(2)23-20(22-13)25-29(27,28)18-9-7-17(8-10-18)24-19(26)12-15-3-5-16(21)6-4-15/h3-11H,12H2,1-2H3,(H,24,26)(H,22,23,25)

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Potential Energy
Epot(MMFF94)=34.6995 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.461 g/mol  logS: -5.50454  SlogP: 3.21451  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0639584  Sterimol/B1: 2.18934  Sterimol/B2: 3.75286  Sterimol/B3: 4.8546
  Sterimol/B4: 7.92752  Sterimol/L: 20.2752 
 
 Surface and Volume Properties
  Accessible surface: 659.926  Positive charged surface: 367.68  Negative charged surface: 292.245  Volume: 363.75
  Hydrophobic surface: 512.601  Hydrophilic surface: 147.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.