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PUBCHEM-ZINC04112794

 MMsINC code: MMs03092174
Type: Neutral
Formula: C15H15BrN2O2S
SMILES:   Brc1ccc(S(=O)(=O)N\C(=N/CC)\c2ccccc2)cc1
InChI:   InChI=1/C15H15BrN2O2S/c1-2-17-15(12-6-4-3-5-7-12)18-21(19,20)14-10-8-13(16)9-11-14/h3-11H,2H2,1H3,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.3169 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.267 g/mol  logS: -5.09033  SlogP: 3.1941  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.259943  Sterimol/B1: 2.52145  Sterimol/B2: 3.04429  Sterimol/B3: 6.30061
  Sterimol/B4: 6.64303  Sterimol/L: 14.4734 
 
 Surface and Volume Properties
  Accessible surface: 527.09  Positive charged surface: 252.85  Negative charged surface: 274.241  Volume: 300.25
  Hydrophobic surface: 436.896  Hydrophilic surface: 90.194
 
 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.