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ENAMINE-ZINC03246192

 MMsINC code: MMs01327815
Type: Neutral
Formula: C22H24BrNO6S
SMILES:   Brc1ccc(cc1)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCCC2)ccc1OC
InChI:   InChI=1/C22H24BrNO6S/c1-29-21-11-10-18(31(27,28)24-12-4-2-3-5-13-24)14-19(21)22(26)30-15-20(25)16-6-8-17(23)9-7-16/h6-11,14H,2-5,12-13,15H2,1H3

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Potential Energy
Epot(MMFF94)=102.885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.405 g/mol  logS: -5.87611  SlogP: 4.0621  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0316984  Sterimol/B1: 2.21496  Sterimol/B2: 2.72224  Sterimol/B3: 4.42251
  Sterimol/B4: 11.2801  Sterimol/L: 20.3899 
 
 Surface and Volume Properties
  Accessible surface: 737.363  Positive charged surface: 419.721  Negative charged surface: 317.642  Volume: 421.875
  Hydrophobic surface: 620.25  Hydrophilic surface: 117.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1
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Ions/Tautomers related molecules: no related molecules available.