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CHEMDIV-ZINC06766699

 MMsINC code: MMs01016773
Type: Neutral
Formula: C20H22N2O4S
SMILES:   S(=O)(=O)(N1CCc2cc(ccc12)C(=O)NCC1OCCC1)c1ccccc1
InChI:   InChI=1/C20H22N2O4S/c23-20(21-14-17-5-4-12-26-17)16-8-9-19-15(13-16)10-11-22(19)27(24,25)18-6-2-1-3-7-18/h1-3,6-9,13,17H,4-5,10-12,14H2,(H,21,23)/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.472 g/mol  logS: -4.14732  SlogP: 2.34677  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0541544  Sterimol/B1: 2.20658  Sterimol/B2: 2.57802  Sterimol/B3: 5.57709
  Sterimol/B4: 8.46133  Sterimol/L: 18.855 
 
 Surface and Volume Properties
  Accessible surface: 641.65  Positive charged surface: 402.487  Negative charged surface: 239.163  Volume: 353
  Hydrophobic surface: 538.55  Hydrophilic surface: 103.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.