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KEYORGANICS-ZINC01383711

 MMsINC code: MMs02094839
Type: Neutral
Formula: C23H18BrFN2O3S
SMILES:   Brc1ccc(S(=O)(=O)n2nc(cc2)C(Oc2cc(F)c(cc2)-c2ccccc2)C)cc1
InChI:   InChI=1/C23H18BrFN2O3S/c1-16(30-19-9-12-21(22(25)15-19)17-5-3-2-4-6-17)23-13-14-27(26-23)31(28,29)20-10-7-18(24)8-11-20/h2-16H,1H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 501.376 g/mol  logS: -7.87204  SlogP: 5.9242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0720134  Sterimol/B1: 2.30809  Sterimol/B2: 2.46215  Sterimol/B3: 5.47079
  Sterimol/B4: 9.36099  Sterimol/L: 20.3281 
 
 Surface and Volume Properties
  Accessible surface: 729.038  Positive charged surface: 312.563  Negative charged surface: 412.344  Volume: 410
  Hydrophobic surface: 624.231  Hydrophilic surface: 104.807
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.