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ACROSORGANICS-ZINC03861479

 MMsINC code: MMs00015951
Type: Neutral
Formula: C23H20Br2O5S
SMILES:   Brc1c(C)c(cc(C)c1O)C1(OS(=O)(=O)c2c1cccc2)c1cc(C)c(O)c(Br)c1
C
InChI:   InChI=1/C23H20Br2O5S/c1-11-9-16(13(3)19(24)21(11)26)23(17-10-12(2)22(27)20(25)14(17)4)15-7-5-6-8-18(15)31(28,29)30-23/h5-10,26-27H,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=156.853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.282 g/mol  logS: -7.53709  SlogP: 6.17878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.416577  Sterimol/B1: 3.09147  Sterimol/B2: 5.33263  Sterimol/B3: 6.65036
  Sterimol/B4: 7.14384  Sterimol/L: 14.2573 
 
 Surface and Volume Properties
  Accessible surface: 663.332  Positive charged surface: 296.967  Negative charged surface: 366.365  Volume: 420.875
  Hydrophobic surface: 530.286  Hydrophilic surface: 133.046
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.