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PUBCHEM-ZINC01747622

 MMsINC code: MMs02819832
Type: Neutral
Formula: C19H18BrN3O6S2
SMILES:   Brc1c(OC)c(OC)c(OC)cc1C(=O)Nc1ccc(S(=O)(=O)Nc2sccn2)cc1
InChI:   InChI=1/C19H18BrN3O6S2/c1-27-14-10-13(15(20)17(29-3)16(14)28-2)18(24)22-11-4-6-12(7-5-11)31(25,26)23-19-21-8-9-30-19/h4-10H,1-3H3,(H,21,23)(H,22,24)

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Potential Energy
Epot(MMFF94)=126.664 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 528.404 g/mol  logS: -5.72961  SlogP: 3.9845  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0349736  Sterimol/B1: 2.50179  Sterimol/B2: 2.97636  Sterimol/B3: 4.04342
  Sterimol/B4: 8.87376  Sterimol/L: 18.8702 
 
 Surface and Volume Properties
  Accessible surface: 718.219  Positive charged surface: 449.077  Negative charged surface: 269.142  Volume: 407.125
  Hydrophobic surface: 565.967  Hydrophilic surface: 152.252
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.