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ASINEX-ZINC02967008

 MMsINC code: MMs00282378
Type: Neutral
Formula: C12H17BrN2O4S
SMILES:   Brc1ccc(N(S(=O)(=O)C)CC(=O)NCCOC)cc1
InChI:   InChI=1/C12H17BrN2O4S/c1-19-8-7-14-12(16)9-15(20(2,17)18)11-5-3-10(13)4-6-11/h3-6H,7-9H2,1-2H3,(H,14,16)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.248 g/mol  logS: -2.70404  SlogP: 0.9777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120648  Sterimol/B1: 3.76821  Sterimol/B2: 4.11324  Sterimol/B3: 4.57014
  Sterimol/B4: 6.94644  Sterimol/L: 15.0858 
 
 Surface and Volume Properties
  Accessible surface: 557.381  Positive charged surface: 318.354  Negative charged surface: 239.027  Volume: 288.875
  Hydrophobic surface: 453.917  Hydrophilic surface: 103.464
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.