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ASINEX-ZINC00793017

 MMsINC code: MMs00165591
Type: Neutral
Formula: C18H20BrNO5S
SMILES:   Brc1ccc(cc1S(=O)(=O)N(CC)CC)C(Oc1ccc(OC)cc1)=O
InChI:   InChI=1/C18H20BrNO5S/c1-4-20(5-2)26(22,23)17-12-13(6-11-16(17)19)18(21)25-15-9-7-14(24-3)8-10-15/h6-12H,4-5H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.33 g/mol  logS: -5.20769  SlogP: 3.7074  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0558226  Sterimol/B1: 2.17396  Sterimol/B2: 4.55372  Sterimol/B3: 5.5829
  Sterimol/B4: 6.07055  Sterimol/L: 18.722 
 
 Surface and Volume Properties
  Accessible surface: 634.007  Positive charged surface: 363.956  Negative charged surface: 270.051  Volume: 358
  Hydrophobic surface: 505.18  Hydrophilic surface: 128.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.