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PUBCHEM-ZINC01088640

 MMsINC code: MMs02767334
Type: Neutral
Formula: C16H14BrNO6S
SMILES:   Brc1ccc(S(=O)(=O)Nc2cc(ccc2C(OC)=O)C(OC)=O)cc1
InChI:   InChI=1/C16H14BrNO6S/c1-23-15(19)10-3-8-13(16(20)24-2)14(9-10)18-25(21,22)12-6-4-11(17)5-7-12/h3-9,18H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0792 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.259 g/mol  logS: -4.90057  SlogP: 2.8231  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206749  Sterimol/B1: 5.05676  Sterimol/B2: 5.17549  Sterimol/B3: 5.46408
  Sterimol/B4: 7.286  Sterimol/L: 13.691 
 
 Surface and Volume Properties
  Accessible surface: 596.569  Positive charged surface: 323.638  Negative charged surface: 272.931  Volume: 326
  Hydrophobic surface: 460.653  Hydrophilic surface: 135.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.