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CHEMSTAR-ZINC01087147

 MMsINC code: MMs01077266
Type: Neutral
Formula: C20H19BrN4O6S
SMILES:   Brc1cc(ccc1OC)C(=O)Nc1ccc(S(=O)(=O)Nc2nc(OC)nc(OC)c2)cc1
InChI:   InChI=1/C20H19BrN4O6S/c1-29-16-9-4-12(10-15(16)21)19(26)22-13-5-7-14(8-6-13)32(27,28)25-17-11-18(30-2)24-20(23-17)31-3/h4-11H,1-3H3,(H,22,26)(H,23,24,25)

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Potential Energy
Epot(MMFF94)=54.7348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 523.364 g/mol  logS: -6.38536  SlogP: 3.318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0472833  Sterimol/B1: 3.68178  Sterimol/B2: 4.5449  Sterimol/B3: 4.85106
  Sterimol/B4: 7.47636  Sterimol/L: 20.8349 
 
 Surface and Volume Properties
  Accessible surface: 743.198  Positive charged surface: 443.181  Negative charged surface: 300.016  Volume: 413.875
  Hydrophobic surface: 572.858  Hydrophilic surface: 170.34
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.