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PUBCHEM-ZINC06498126

 MMsINC code: MMs03768891
Type: Neutral
Formula: C19H17BrN2O5S2
SMILES:   Brc1cc(cc(OCC)c1OS(=O)(=O)c1ccc(cc1)C)\C=C/1\SC(=NC\1=O)N
InChI:   InChI=1/C19H17BrN2O5S2/c1-3-26-15-9-12(10-16-18(23)22-19(21)28-16)8-14(20)17(15)27-29(24,25)13-6-4-11(2)5-7-13/h4-10H,3H2,1-2H3,(H2,21,22,23)/b16-10+

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Potential Energy
Epot(MMFF94)=120.478 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.39 g/mol  logS: -7.33065  SlogP: 3.85292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0766383  Sterimol/B1: 2.13195  Sterimol/B2: 3.43842  Sterimol/B3: 3.72605
  Sterimol/B4: 12.0586  Sterimol/L: 15.3381 
 
 Surface and Volume Properties
  Accessible surface: 659.596  Positive charged surface: 351.621  Negative charged surface: 307.975  Volume: 381.25
  Hydrophobic surface: 395.734  Hydrophilic surface: 263.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.