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PUBCHEM-ZINC06928615

 MMsINC code: MMs03904637
Type: Neutral
Formula: C8H8BrNO2S2
SMILES:   Br\C(\SC)=N\S(=O)(=O)c1ccccc1
InChI:   InChI=1/C8H8BrNO2S2/c1-13-8(9)10-14(11,12)7-5-3-2-4-6-7/h2-6H,1H3/b10-8+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=12.7864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.193 g/mol  logS: -4.26094  SlogP: 2.4892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179666  Sterimol/B1: 2.33127  Sterimol/B2: 3.6147  Sterimol/B3: 3.62299
  Sterimol/B4: 6.72996  Sterimol/L: 12.2504 
 
 Surface and Volume Properties
  Accessible surface: 424.978  Positive charged surface: 158.574  Negative charged surface: 266.404  Volume: 211
  Hydrophobic surface: 331.14  Hydrophilic surface: 93.838
 
 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.