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PUBCHEM-ZINC01208739

 MMsINC code: MMs02788227
Type: Neutral
Formula: C20H20BrNO6S
SMILES:   Brc1cc(NS(=O)(=O)c2ccc(OCC)cc2)cc2c1oc(C)c2C(OCC)=O
InChI:   InChI=1/C20H20BrNO6S/c1-4-26-14-6-8-15(9-7-14)29(24,25)22-13-10-16-18(20(23)27-5-2)12(3)28-19(16)17(21)11-13/h6-11,22H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.7514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.351 g/mol  logS: -6.98236  SlogP: 4.87992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139987  Sterimol/B1: 3.21994  Sterimol/B2: 4.73642  Sterimol/B3: 5.07478
  Sterimol/B4: 7.88016  Sterimol/L: 15.5459 
 
 Surface and Volume Properties
  Accessible surface: 678.385  Positive charged surface: 345.371  Negative charged surface: 329.422  Volume: 390.375
  Hydrophobic surface: 510.216  Hydrophilic surface: 168.169
 
 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.