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ENAMINE-ZINC03572887

 MMsINC code: MMs01514671
Type: Neutral
Formula: C20H20BrNO6S
SMILES:   Brc1ccc(cc1)C(=O)COC(=O)c1cc(S(=O)(=O)N2CCCC2)c(OC)cc1
InChI:   InChI=1/C20H20BrNO6S/c1-27-18-9-6-15(12-19(18)29(25,26)22-10-2-3-11-22)20(24)28-13-17(23)14-4-7-16(21)8-5-14/h4-9,12H,2-3,10-11,13H2,1H3

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Potential Energy
Epot(MMFF94)=80.3038 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.351 g/mol  logS: -5.47257  SlogP: 3.2819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0405598  Sterimol/B1: 2.1635  Sterimol/B2: 3.96731  Sterimol/B3: 4.31975
  Sterimol/B4: 7.82851  Sterimol/L: 21.6028 
 
 Surface and Volume Properties
  Accessible surface: 707.371  Positive charged surface: 385.098  Negative charged surface: 322.273  Volume: 389.75
  Hydrophobic surface: 572.792  Hydrophilic surface: 134.579
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.