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IFLAB-ZINC02700553

 MMsINC code: MMs01996029
Type: Neutral
Formula: C22H28N2O5S2
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)c1cc(S(=O)(=O)N2CCCCC2)c(cc1)C
InChI:   InChI=1/C22H28N2O5S2/c1-5-29-22(26)19-15(3)16(4)30-21(19)23-20(25)17-10-9-14(2)18(13-17)31(27,28)24-11-7-6-8-12-24/h9-10,13H,5-8,11-12H2,1-4H3,(H,23,25)

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Potential Energy
Epot(MMFF94)=96.8786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.607 g/mol  logS: -5.33086  SlogP: 4.27696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339142  Sterimol/B1: 2.46141  Sterimol/B2: 3.81223  Sterimol/B3: 4.26581
  Sterimol/B4: 10.3896  Sterimol/L: 19.0509 
 
 Surface and Volume Properties
  Accessible surface: 739.909  Positive charged surface: 444.817  Negative charged surface: 295.092  Volume: 422.875
  Hydrophobic surface: 603.125  Hydrophilic surface: 136.784
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.