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PUBCHEM-ZINC05838372

 MMsINC code: MMs03409330
Type: Neutral
Formula: C22H30N2O2S2
SMILES:   s1c2CC(CCc2c(C(=O)NC(C)(C)C)c1NC(=O)c1sccc1)C(C)(C)C
InChI:   InChI=1/C22H30N2O2S2/c1-21(2,3)13-9-10-14-16(12-13)28-20(17(14)19(26)24-22(4,5)6)23-18(25)15-8-7-11-27-15/h7-8,11,13H,9-10,12H2,1-6H3,(H,23,25)(H,24,26)/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=100.546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.626 g/mol  logS: -7.404  SlogP: 5.74114  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0543628  Sterimol/B1: 2.09156  Sterimol/B2: 4.97008  Sterimol/B3: 5.87797
  Sterimol/B4: 7.24218  Sterimol/L: 17.9356 
 
 Surface and Volume Properties
  Accessible surface: 678.649  Positive charged surface: 397.434  Negative charged surface: 281.215  Volume: 404.375
  Hydrophobic surface: 518.582  Hydrophilic surface: 160.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.