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PUBCHEM-ZINC01018587

 MMsINC code: MMs02758354
Type: Neutral
Formula: C14H12BrNO6S
SMILES:   Brc1cc(cc(OC)c1O)\C=C\1/SC(=O)N(CC(OC)=O)C/1=O
InChI:   InChI=1/C14H12BrNO6S/c1-21-9-4-7(3-8(15)12(9)18)5-10-13(19)16(14(20)23-10)6-11(17)22-2/h3-5,18H,6H2,1-2H3/b10-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.2326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.221 g/mol  logS: -4.17166  SlogP: 2.3726  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0355864  Sterimol/B1: 2.03494  Sterimol/B2: 3.19916  Sterimol/B3: 3.59547
  Sterimol/B4: 8.46524  Sterimol/L: 16.852 
 
 Surface and Volume Properties
  Accessible surface: 576.191  Positive charged surface: 323.636  Negative charged surface: 252.556  Volume: 298
  Hydrophobic surface: 377.324  Hydrophilic surface: 198.867
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.