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PUBCHEM-ZINC04795453

 MMsINC code: MMs03172281
Type: Neutral
Formula: C16H18BrN3O2S
SMILES:   Brc1ccc(cc1)C(=O)N(C(C)(C)C)CC(=O)Nc1sccn1
InChI:   InChI=1/C16H18BrN3O2S/c1-16(2,3)20(10-13(21)19-15-18-8-9-23-15)14(22)11-4-6-12(17)7-5-11/h4-9H,10H2,1-3H3,(H,18,19,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=182.926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.309 g/mol  logS: -4.96484  SlogP: 3.785  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.135969  Sterimol/B1: 2.2837  Sterimol/B2: 2.65812  Sterimol/B3: 4.88869
  Sterimol/B4: 11.0563  Sterimol/L: 13.5942 
 
 Surface and Volume Properties
  Accessible surface: 568.814  Positive charged surface: 288.615  Negative charged surface: 280.199  Volume: 323.25
  Hydrophobic surface: 450.743  Hydrophilic surface: 118.071
 
 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.