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PUBCHEM-ZINC02813180

 MMsINC code: MMs02931797
Type: Neutral
Formula: C18H13BrO3S
SMILES:   Brc1ccc(S(Oc2ccc(cc2)-c2ccccc2)(=O)=O)cc1
InChI:   InChI=1/C18H13BrO3S/c19-16-8-12-18(13-9-16)23(20,21)22-17-10-6-15(7-11-17)14-4-2-1-3-5-14/h1-13H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1076 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.269 g/mol  logS: -6.99898  SlogP: 4.8838  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458834  Sterimol/B1: 3.05955  Sterimol/B2: 3.36201  Sterimol/B3: 4.98697
  Sterimol/B4: 6.1376  Sterimol/L: 15.4901 
 
 Surface and Volume Properties
  Accessible surface: 559.287  Positive charged surface: 203.445  Negative charged surface: 345.309  Volume: 313.375
  Hydrophobic surface: 488.036  Hydrophilic surface: 71.251
 
 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.