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ASINEX-ZINC00793018

 MMsINC code: MMs00165592
Type: Neutral
Formula: C22H21BrN2O6S
SMILES:   Brc1ccc(cc1S(=O)(=O)N(CC)CC)C(Oc1cc(NC(=O)c2occc2)ccc1)=O
InChI:   InChI=1/C22H21BrN2O6S/c1-3-25(4-2)32(28,29)20-13-15(10-11-18(20)23)22(27)31-17-8-5-7-16(14-17)24-21(26)19-9-6-12-30-19/h5-14H,3-4H2,1-2H3,(H,24,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 521.388 g/mol  logS: -6.87887  SlogP: 4.5441  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714191  Sterimol/B1: 3.03537  Sterimol/B2: 4.95165  Sterimol/B3: 6.18945
  Sterimol/B4: 7.30955  Sterimol/L: 19.5563 
 
 Surface and Volume Properties
  Accessible surface: 734.12  Positive charged surface: 374.257  Negative charged surface: 359.863  Volume: 421.25
  Hydrophobic surface: 562.366  Hydrophilic surface: 171.754
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.