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ASINEX-ZINC00672626

 MMsINC code: MMs00147723
Type: Neutral
Formula: C16H17BrN2O4S
SMILES:   Brc1oc(cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChI:   InChI=1/C16H17BrN2O4S/c17-15-9-8-14(23-15)16(20)18-12-4-6-13(7-5-12)24(21,22)19-10-2-1-3-11-19/h4-9H,1-3,10-11H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.292 g/mol  logS: -5.1758  SlogP: 3.469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.054245  Sterimol/B1: 2.8596  Sterimol/B2: 3.81941  Sterimol/B3: 4.80762
  Sterimol/B4: 4.84738  Sterimol/L: 18.8016 
 
 Surface and Volume Properties
  Accessible surface: 610.361  Positive charged surface: 311.752  Negative charged surface: 298.61  Volume: 325
  Hydrophobic surface: 506.469  Hydrophilic surface: 103.892
 
 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.