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PUBCHEM-ZINC06380482

 MMsINC code: MMs03694411
Type: Neutral
Formula: C16H20BrNO5S
SMILES:   Brc1cc(OC)c(OC)cc1C1SCCC(=O)N1CCC(OC)=O
InChI:   InChI=1/C16H20BrNO5S/c1-21-12-8-10(11(17)9-13(12)22-2)16-18(6-4-15(20)23-3)14(19)5-7-24-16/h8-9,16H,4-7H2,1-3H3/t16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.308 g/mol  logS: -3.80963  SlogP: 3.089  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.30556  Sterimol/B1: 2.47463  Sterimol/B2: 3.02867  Sterimol/B3: 7.73702
  Sterimol/B4: 8.91543  Sterimol/L: 13.8 
 
 Surface and Volume Properties
  Accessible surface: 581.935  Positive charged surface: 396.078  Negative charged surface: 185.857  Volume: 337.375
  Hydrophobic surface: 473.077  Hydrophilic surface: 108.858
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.