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ENAMINE-ZINC03557244

 MMsINC code: MMs01507098
Type: Neutral
Formula: C20H21BrN2O6S
SMILES:   Brc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cc4OCCOc4cc3)CC2)cc1
InChI:   InChI=1/C20H21BrN2O6S/c21-15-1-3-16(4-2-15)29-14-20(24)22-7-9-23(10-8-22)30(25,26)17-5-6-18-19(13-17)28-12-11-27-18/h1-6,13H,7-12,14H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.227 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 497.366 g/mol  logS: -4.69857  SlogP: 2.1322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0767655  Sterimol/B1: 2.50831  Sterimol/B2: 4.8043  Sterimol/B3: 5.56926
  Sterimol/B4: 6.33388  Sterimol/L: 21.2026 
 
 Surface and Volume Properties
  Accessible surface: 704.36  Positive charged surface: 407.129  Negative charged surface: 297.231  Volume: 394.875
  Hydrophobic surface: 590.365  Hydrophilic surface: 113.995
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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.