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CHEMSTAR-ZINC04066107

 MMsINC code: MMs01094740
Type: Neutral
Formula: C18H18BrNO4S
SMILES:   Brc1ccccc1OC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1
InChI:   InChI=1/C18H18BrNO4S/c19-16-9-2-3-10-17(16)24-18(21)14-7-6-8-15(13-14)25(22,23)20-11-4-1-5-12-20/h2-3,6-10,13H,1,4-5,11-12H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7977 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.315 g/mol  logS: -5.25704  SlogP: 3.8429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0588902  Sterimol/B1: 3.5039  Sterimol/B2: 4.24716  Sterimol/B3: 5.36713
  Sterimol/B4: 5.99902  Sterimol/L: 17.0925 
 
 Surface and Volume Properties
  Accessible surface: 613.433  Positive charged surface: 322.293  Negative charged surface: 291.14  Volume: 344
  Hydrophobic surface: 533.82  Hydrophilic surface: 79.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.