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PUBCHEM-ZINC06418615

 MMsINC code: MMs03719854
Type: Neutral
Formula: C22H30N2O3S
SMILES:   S(=O)(=O)(N1CCN(CC1)C(C)c1ccccc1)c1c(C)c(C)c(OC)cc1C
InChI:   InChI=1/C22H30N2O3S/c1-16-15-21(27-5)17(2)18(3)22(16)28(25,26)24-13-11-23(12-14-24)19(4)20-9-7-6-8-10-20/h6-10,15,19H,11-14H2,1-5H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=150.277 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.559 g/mol  logS: -3.97207  SlogP: 3.78346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102703  Sterimol/B1: 2.17373  Sterimol/B2: 4.43505  Sterimol/B3: 4.49992
  Sterimol/B4: 7.59919  Sterimol/L: 17.9882 
 
 Surface and Volume Properties
  Accessible surface: 651.721  Positive charged surface: 444.278  Negative charged surface: 207.444  Volume: 394.25
  Hydrophobic surface: 588.094  Hydrophilic surface: 63.627
 
 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


MMs03719855
PUBCHEM-ZINC06418615