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PUBCHEM-ZINC05477386

MMsINC code: MMs03280806

Type: Neutral
Formula: C13H13BrN2O2S2
SMILES:   Brc1ccc(S(=O)(=O)N\N=C\c2sc(cc2)CC)cc1
InChI:   InChI=1/C13H13BrN2O2S2/c1-2-11-5-6-12(19-11)9-15-16-20(17,18)13-7-3-10(14)4-8-13/h3-9,16H,2H2,1H3/b15-9+

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=70.7799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.295 g/mol  logS: -4.92486  SlogP: 3.38537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744925  Sterimol/B1: 3.1864  Sterimol/B2: 4.37001  Sterimol/B3: 4.4988
  Sterimol/B4: 6.61183  Sterimol/L: 13.8051 
 
 Surface and Volume Properties
  Accessible surface: 562.706  Positive charged surface: 257.004  Negative charged surface: 305.702  Volume: 289.625
  Hydrophobic surface: 428.257  Hydrophilic surface: 134.449
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.