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ENAMINE-ZINC03243022

 MMsINC code: MMs01325979
Type: Neutral
Formula: C20H16BrNO6S2
SMILES:   Brc1sc(S(=O)(=O)Nc2ccc(cc2)C(OCC(=O)c2ccc(OC)cc2)=O)cc1
InChI:   InChI=1/C20H16BrNO6S2/c1-27-16-8-4-13(5-9-16)17(23)12-28-20(24)14-2-6-15(7-3-14)22-30(25,26)19-11-10-18(21)29-19/h2-11,22H,12H2,1H3

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Potential Energy
Epot(MMFF94)=97.0438 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 510.385 g/mol  logS: -6.94474  SlogP: 4.3597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0631818  Sterimol/B1: 3.92968  Sterimol/B2: 4.41894  Sterimol/B3: 5.21679
  Sterimol/B4: 5.7659  Sterimol/L: 21.212 
 
 Surface and Volume Properties
  Accessible surface: 725.233  Positive charged surface: 336.323  Negative charged surface: 388.91  Volume: 394.875
  Hydrophobic surface: 556.11  Hydrophilic surface: 169.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.