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CHEMDIV-ZINC01097676

 MMsINC code: MMs00862663
Type: Neutral
Formula: C20H24N2O6S2
SMILES:   S(=O)(=O)(N1CCN(S(=O)(=O)c2ccc(cc2)C)CC1C(OC)=O)c1ccc(cc1)C
InChI:   InChI=1/C20H24N2O6S2/c1-15-4-8-17(9-5-15)29(24,25)21-12-13-22(19(14-21)20(23)28-3)30(26,27)18-10-6-16(2)7-11-18/h4-11,19H,12-14H2,1-3H3/t19-/m0/s1

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Potential Energy
Epot(MMFF94)=107.91 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 452.552 g/mol  logS: -4.51119  SlogP: 1.54024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.232866  Sterimol/B1: 3.44067  Sterimol/B2: 5.40379  Sterimol/B3: 5.93249
  Sterimol/B4: 7.29388  Sterimol/L: 14.9891 
 
 Surface and Volume Properties
  Accessible surface: 669.766  Positive charged surface: 402.74  Negative charged surface: 267.025  Volume: 392
  Hydrophobic surface: 553.348  Hydrophilic surface: 116.418
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.