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PUBCHEM-ZINC06025229

 MMsINC code: MMs03500223
Type: Neutral
Formula: C20H18BrN3O4S2
SMILES:   Brc1cc(\C=C\C(=O)Nc2ccc(S(=O)(=O)Nc3sccn3)cc2)c(OCC)cc1
InChI:   InChI=1/C20H18BrN3O4S2/c1-2-28-18-9-4-15(21)13-14(18)3-10-19(25)23-16-5-7-17(8-6-16)30(26,27)24-20-22-11-12-29-20/h3-13H,2H2,1H3,(H,22,24)(H,23,25)/b10-3+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.3826 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.417 g/mol  logS: -6.46188  SlogP: 4.757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0201251  Sterimol/B1: 2.07711  Sterimol/B2: 3.38194  Sterimol/B3: 3.99011
  Sterimol/B4: 10.3476  Sterimol/L: 19.4658 
 
 Surface and Volume Properties
  Accessible surface: 740.443  Positive charged surface: 363.061  Negative charged surface: 377.381  Volume: 402.875
  Hydrophobic surface: 554.102  Hydrophilic surface: 186.341
 
 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.