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CHEMDIV-ZINC01458467

 MMsINC code: MMs00866172
Type: Neutral
Formula: C22H26N2O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)N1CCc2c(C1)cccc2)c1ccc(OC)cc1
InChI:   InChI=1/C22H26N2O4S/c1-28-20-8-10-21(11-9-20)29(26,27)24-13-4-7-19(16-24)22(25)23-14-12-17-5-2-3-6-18(17)15-23/h2-3,5-6,8-11,19H,4,7,12-16H2,1H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=70.4027 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.526 g/mol  logS: -3.67603  SlogP: 2.94717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0490968  Sterimol/B1: 2.37867  Sterimol/B2: 4.27356  Sterimol/B3: 4.77169
  Sterimol/B4: 5.45425  Sterimol/L: 20.8142 
 
 Surface and Volume Properties
  Accessible surface: 669.852  Positive charged surface: 439.676  Negative charged surface: 230.176  Volume: 384.25
  Hydrophobic surface: 577.961  Hydrophilic surface: 91.891
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.