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CHEMBRIDGE-ZINC01213362

 MMsINC code: MMs00688886
Type: Neutral
Formula: C14H12BrNO5S2
SMILES:   Brc1cc(cc(OC)c1O)\C=C/1\SC(=S)N(CC(OC)=O)C\1=O
InChI:   InChI=1/C14H12BrNO5S2/c1-20-9-4-7(3-8(15)12(9)18)5-10-13(19)16(14(22)23-10)6-11(17)21-2/h3-5,18H,6H2,1-2H3/b10-5+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.5222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.288 g/mol  logS: -5.42494  SlogP: 2.5375  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0478886  Sterimol/B1: 2.73098  Sterimol/B2: 4.02123  Sterimol/B3: 5.23451
  Sterimol/B4: 6.25383  Sterimol/L: 15.9233 
 
 Surface and Volume Properties
  Accessible surface: 580.094  Positive charged surface: 306.3  Negative charged surface: 273.794  Volume: 313.25
  Hydrophobic surface: 363.571  Hydrophilic surface: 216.523
 
 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.