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CHEMDIV-ZINC04077697

 MMsINC code: MMs00925148
Type: Neutral
Formula: C20H26N2O5S2
SMILES:   s1cccc1S(=O)(=O)N1CC(CCC1)C(=O)Nc1cc(OCC)ccc1OCC
InChI:   InChI=1/C20H26N2O5S2/c1-3-26-16-9-10-18(27-4-2)17(13-16)21-20(23)15-7-5-11-22(14-15)29(24,25)19-8-6-12-28-19/h6,8-10,12-13,15H,3-5,7,11,14H2,1-2H3,(H,21,23)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=79.5233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 438.569 g/mol  logS: -4.32392  SlogP: 3.5849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11795  Sterimol/B1: 2.03103  Sterimol/B2: 4.28279  Sterimol/B3: 5.61005
  Sterimol/B4: 11.5761  Sterimol/L: 17.057 
 
 Surface and Volume Properties
  Accessible surface: 715.091  Positive charged surface: 444.836  Negative charged surface: 270.255  Volume: 397.25
  Hydrophobic surface: 568.901  Hydrophilic surface: 146.19
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.