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PUBCHEM-ZINC02889923

 MMsINC code: MMs02954912
Type: Neutral
Formula: C25H26BrNO5S
SMILES:   Brc1cc(ccc1OCC(=O)Nc1scc(-c2ccc(OCC)cc2)c1C(OC)=O)CCC
InChI:   InChI=1/C25H26BrNO5S/c1-4-6-16-7-12-21(20(26)13-16)32-14-22(28)27-24-23(25(29)30-3)19(15-33-24)17-8-10-18(11-9-17)31-5-2/h7-13,15H,4-6,14H2,1-3H3,(H,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.205 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 532.455 g/mol  logS: -9.17715  SlogP: 6.33287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0118386  Sterimol/B1: 2.45625  Sterimol/B2: 3.67233  Sterimol/B3: 4.04114
  Sterimol/B4: 7.38538  Sterimol/L: 25.722 
 
 Surface and Volume Properties
  Accessible surface: 829.781  Positive charged surface: 481.11  Negative charged surface: 348.67  Volume: 461
  Hydrophobic surface: 704.615  Hydrophilic surface: 125.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.