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ENAMINE-ZINC03240625

 MMsINC code: MMs01324593
Type: Neutral
Formula: C20H16BrNO6S2
SMILES:   Brc1sc(S(=O)(=O)Nc2ccccc2C(OCC(=O)c2ccc(OC)cc2)=O)cc1
InChI:   InChI=1/C20H16BrNO6S2/c1-27-14-8-6-13(7-9-14)17(23)12-28-20(24)15-4-2-3-5-16(15)22-30(25,26)19-11-10-18(21)29-19/h2-11,22H,12H2,1H3

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Potential Energy
Epot(MMFF94)=102.508 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: 0.0745675  Sterimol/B1: 3.76147  Sterimol/B2: 3.82861  Sterimol/B3: 6.75068
  Sterimol/B4: 7.31297  Sterimol/L: 18.5482 
 
 Surface and Volume Properties
  Accessible surface: 715.462  Positive charged surface: 336.223  Negative charged surface: 379.239  Volume: 394.5
  Hydrophobic surface: 566.64  Hydrophilic surface: 148.822
 
 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.