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ENAMINE-ZINC03225880

 MMsINC code: MMs01316005
Type: Neutral
Formula: C21H19BrN2O6S2
SMILES:   Brc1sc(S(=O)(=O)Nc2ccccc2C(OCC(=O)Nc2ccc(OCC)cc2)=O)cc1
InChI:   InChI=1/C21H19BrN2O6S2/c1-2-29-15-9-7-14(8-10-15)23-19(25)13-30-21(26)16-5-3-4-6-17(16)24-32(27,28)20-12-11-18(22)31-20/h3-12,24H,2,13H2,1H3,(H,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.972 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.427 g/mol  logS: -7.16913  SlogP: 4.5056  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0527375  Sterimol/B1: 5.23424  Sterimol/B2: 5.26619  Sterimol/B3: 5.51712
  Sterimol/B4: 5.63857  Sterimol/L: 21.3035 
 
 Surface and Volume Properties
  Accessible surface: 772.711  Positive charged surface: 379.549  Negative charged surface: 393.161  Volume: 423.125
  Hydrophobic surface: 599.914  Hydrophilic surface: 172.797
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.