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PUBCHEM-ZINC04372597

 MMsINC code: MMs03117126
Type: Neutral
Formula: C21H17BrN2O4S
SMILES:   Brc1cc(ccc1)C(Oc1ccc(cc1)\C=N\NS(=O)(=O)c1ccc(cc1)C)=O
InChI:   InChI=1/C21H17BrN2O4S/c1-15-5-11-20(12-6-15)29(26,27)24-23-14-16-7-9-19(10-8-16)28-21(25)17-3-2-4-18(22)13-17/h2-14,24H,1H3/b23-14+

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Potential Energy
Epot(MMFF94)=121.902 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.347 g/mol  logS: -7.19101  SlogP: 4.28912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0519167  Sterimol/B1: 1.969  Sterimol/B2: 3.27554  Sterimol/B3: 5.05144
  Sterimol/B4: 8.69979  Sterimol/L: 18.8953 
 
 Surface and Volume Properties
  Accessible surface: 722.007  Positive charged surface: 335.77  Negative charged surface: 386.238  Volume: 387.125
  Hydrophobic surface: 582.198  Hydrophilic surface: 139.809
 
 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.