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PUBCHEM-ZINC06361065

 MMsINC code: MMs03686664
Type: Neutral
Formula: C16H16BrN3O3S
SMILES:   Brc1ccc(S(=O)(=O)N\N=C(/C)\c2cc(NC(=O)C)ccc2)cc1
InChI:   InChI=1/C16H16BrN3O3S/c1-11(13-4-3-5-15(10-13)18-12(2)21)19-20-24(22,23)16-8-6-14(17)7-9-16/h3-10,20H,1-2H3,(H,18,21)/b19-11-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.292 g/mol  logS: -5.11864  SlogP: 3.11  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0678376  Sterimol/B1: 2.1012  Sterimol/B2: 3.64377  Sterimol/B3: 5.53221
  Sterimol/B4: 7.31711  Sterimol/L: 18.1582 
 
 Surface and Volume Properties
  Accessible surface: 613.422  Positive charged surface: 278.247  Negative charged surface: 335.175  Volume: 328.625
  Hydrophobic surface: 475.959  Hydrophilic surface: 137.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.