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IBS-ZINC02202192

 MMsINC code: MMs01801028
Type: Neutral
Formula: C24H36N2O4S
SMILES:   S(=O)(=O)(N(CC(O)CN(CC(C)C)CC(C)C)c1ccccc1OC)c1ccccc1
InChI:   InChI=1/C24H36N2O4S/c1-19(2)15-25(16-20(3)4)17-21(27)18-26(23-13-9-10-14-24(23)30-5)31(28,29)22-11-7-6-8-12-22/h6-14,19-21,27H,15-18H2,1-5H3/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.628 g/mol  logS: -4.32953  SlogP: 3.8654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178249  Sterimol/B1: 2.22459  Sterimol/B2: 5.10582  Sterimol/B3: 6.48959
  Sterimol/B4: 8.10751  Sterimol/L: 16.3467 
 
 Surface and Volume Properties
  Accessible surface: 721.623  Positive charged surface: 484.012  Negative charged surface: 237.611  Volume: 447.625
  Hydrophobic surface: 587.503  Hydrophilic surface: 134.12
 
 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


MMs01801029
IBS-ZINC02202192