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NCID-ZINC01687056

 MMsINC code: MMs02319789
Type: Neutral
Formula: C12H8BrClO3S
SMILES:   Brc1ccc(OS(=O)(=O)c2ccc(Cl)cc2)cc1
InChI:   InChI=1/C12H8BrClO3S/c13-9-1-5-11(6-2-9)17-18(15,16)12-7-3-10(14)4-8-12/h1-8H

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.1228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 347.616 g/mol  logS: -5.30689  SlogP: 3.8702  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0953605  Sterimol/B1: 3.11105  Sterimol/B2: 3.36471  Sterimol/B3: 4.02352
  Sterimol/B4: 5.91073  Sterimol/L: 13.3118 
 
 Surface and Volume Properties
  Accessible surface: 469.95  Positive charged surface: 144.746  Negative charged surface: 325.204  Volume: 247.25
  Hydrophobic surface: 398.335  Hydrophilic surface: 71.615
 
 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.