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PUBCHEM-ZINC03009566

 MMsINC code: MMs02979342
Type: Neutral
Formula: C21H20FN3O3S
SMILES:   S1(=O)(=O)Cc2c(nn(-c3cccc(C)c3C)c2NC(=O)Cc2ccc(F)cc2)C1
InChI:   InChI=1/C21H20FN3O3S/c1-13-4-3-5-19(14(13)2)25-21(17-11-29(27,28)12-18(17)24-25)23-20(26)10-15-6-8-16(22)9-7-15/h3-9H,10-12H2,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=149.139 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.473 g/mol  logS: -5.17093  SlogP: 3.77061  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.06815  Sterimol/B1: 3.16003  Sterimol/B2: 3.80163  Sterimol/B3: 4.16563
  Sterimol/B4: 8.40159  Sterimol/L: 17.6357 
 
 Surface and Volume Properties
  Accessible surface: 647.013  Positive charged surface: 355.741  Negative charged surface: 291.271  Volume: 364.5
  Hydrophobic surface: 540.789  Hydrophilic surface: 106.224
 
 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.