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PHARMEK-ZINC01898897

 MMsINC code: MMs02624097
Type: Neutral
Formula: C20H18BrN5O5S2
SMILES:   Brc1ccc(cc1)C(=O)NC(=S)Nc1ccc(S(=O)(=O)Nc2nc(OC)nc(OC)c2)cc1
InChI:   InChI=1/C20H18BrN5O5S2/c1-30-17-11-16(23-19(24-17)31-2)26-33(28,29)15-9-7-14(8-10-15)22-20(32)25-18(27)12-3-5-13(21)6-4-12/h3-11H,1-2H3,(H,23,24,26)(H2,22,25,27,32)

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Potential Energy
Epot(MMFF94)=90.7942 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.43 g/mol  logS: -7.79847  SlogP: 3.1839  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045826  Sterimol/B1: 2.27765  Sterimol/B2: 2.44393  Sterimol/B3: 6.12283
  Sterimol/B4: 8.75203  Sterimol/L: 22.1038 
 
 Surface and Volume Properties
  Accessible surface: 756.886  Positive charged surface: 400.443  Negative charged surface: 356.443  Volume: 429.875
  Hydrophobic surface: 521.024  Hydrophilic surface: 235.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.