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ENAMINE-ZINC03335705

 MMsINC code: MMs01379636
Type: Neutral
Formula: C22H18BrN3O4S2
SMILES:   Brc1cc(S(=O)(=O)Nc2ccc(NC(=O)c3cc4scnc4cc3)cc2)c(OCC)cc1
InChI:   InChI=1/C22H18BrN3O4S2/c1-2-30-19-10-4-15(23)12-21(19)32(28,29)26-17-7-5-16(6-8-17)25-22(27)14-3-9-18-20(11-14)31-13-24-18/h3-13,26H,2H2,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=95.0766 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.439 g/mol  logS: -7.1698  SlogP: 5.5106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0753558  Sterimol/B1: 2.42925  Sterimol/B2: 3.96583  Sterimol/B3: 7.08303
  Sterimol/B4: 8.07607  Sterimol/L: 20.1846 
 
 Surface and Volume Properties
  Accessible surface: 731.495  Positive charged surface: 347.11  Negative charged surface: 384.385  Volume: 419.5
  Hydrophobic surface: 539.853  Hydrophilic surface: 191.642
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.