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ENAMINE-ZINC03302363

 MMsINC code: MMs01359282
Type: Neutral
Formula: C18H13BrO4S
SMILES:   Brc1sc(cc1)C(=O)COC(=O)c1cc2c(cc1OC)cccc2
InChI:   InChI=1/C18H13BrO4S/c1-22-15-9-12-5-3-2-4-11(12)8-13(15)18(21)23-10-14(20)16-6-7-17(19)24-16/h2-9H,10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3736 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.268 g/mol  logS: -7.00244  SlogP: 4.7121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00440864  Sterimol/B1: 2.37631  Sterimol/B2: 2.37736  Sterimol/B3: 2.50382
  Sterimol/B4: 9.23677  Sterimol/L: 19.0324 
 
 Surface and Volume Properties
  Accessible surface: 618.004  Positive charged surface: 285.35  Negative charged surface: 321.583  Volume: 324.125
  Hydrophobic surface: 545.594  Hydrophilic surface: 72.41
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.