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PUBCHEM-ZINC00694829

 MMsINC code: MMs02729740
Type: Neutral
Formula: C14H13BrN2O2S
SMILES:   Brc1ccc(S(=O)(=O)N\N=C\c2cc(ccc2)C)cc1
InChI:   InChI=1/C14H13BrN2O2S/c1-11-3-2-4-12(9-11)10-16-17-20(18,19)14-7-5-13(15)6-8-14/h2-10,17H,1H3/b16-10+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.7932 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.24 g/mol  logS: -5.07695  SlogP: 3.06992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0849271  Sterimol/B1: 2.97187  Sterimol/B2: 4.74885  Sterimol/B3: 5.14445
  Sterimol/B4: 5.60444  Sterimol/L: 14.9472 
 
 Surface and Volume Properties
  Accessible surface: 548.201  Positive charged surface: 240.143  Negative charged surface: 308.059  Volume: 282.25
  Hydrophobic surface: 438.557  Hydrophilic surface: 109.644
 
 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.