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NCID-ZINC01587802

 MMsINC code: MMs02243506
Type: Neutral
Formula: C12H8Br2O2S
SMILES:   Brc1cc(Sc2cc(Br)ccc2O)c(O)cc1
InChI:   InChI=1/C12H8Br2O2S/c13-7-1-3-9(15)11(5-7)17-12-6-8(14)2-4-10(12)16/h1-6,15-16H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.068 g/mol  logS: -5.68702  SlogP: 4.774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.177664  Sterimol/B1: 4.17902  Sterimol/B2: 4.54187  Sterimol/B3: 4.8926
  Sterimol/B4: 5.19398  Sterimol/L: 12.7272 
 
 Surface and Volume Properties
  Accessible surface: 489.383  Positive charged surface: 173.234  Negative charged surface: 316.149  Volume: 256.75
  Hydrophobic surface: 373.539  Hydrophilic surface: 115.844
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.