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PUBCHEM-ZINC01208767

 MMsINC code: MMs02788237
Type: Neutral
Formula: C19H18BrNO5S
SMILES:   Brc1cc(NS(=O)(=O)c2ccc(OCC)cc2)cc2c1oc(C)c2C(=O)C
InChI:   InChI=1/C19H18BrNO5S/c1-4-25-14-5-7-15(8-6-14)27(23,24)21-13-9-16-18(11(2)22)12(3)26-19(16)17(20)10-13/h5-10,21H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.5545 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.325 g/mol  logS: -6.58569  SlogP: 4.90582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160497  Sterimol/B1: 2.39255  Sterimol/B2: 3.7943  Sterimol/B3: 4.97433
  Sterimol/B4: 8.8594  Sterimol/L: 14.5737 
 
 Surface and Volume Properties
  Accessible surface: 651.505  Positive charged surface: 323.353  Negative charged surface: 325.638  Volume: 365.375
  Hydrophobic surface: 503.661  Hydrophilic surface: 147.844
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.