PUBCHEM-ZINC06030521

MMsINC code: MMs03503029

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₄S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NC1c2c(CC1O)cccc2)c1ccc(cc1)C
• InChI: InChI=1/C22H26N2O4S/c1-15-8-10-18(11-9-15)29(27,28)24-12-4-6-17(14-24)22(26)23-21-19-7-3-2-5-16(19)13-20(21)25/h2-3,5,7-11,17,20-21,25H,4,6,12-14H2,1H3,(H,23,26)/t17-,20-,21+/m0/s1

Potential Energy
Epot(MMFF94)=63.888 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 414.526 g/mol
• logS: -4.00302
• SlogP: 2.26569
• Reactive groups: 0

Topological Properties

• Globularity: 0.0603174
• Sterimol/B1: 2.312
• Sterimol/B2: 3.31935
• Sterimol/B3: 5.89331
• Sterimol/B4: 7.50925
• Sterimol/L: 19.0014

Surface and Volume Properties

• Accessible surface: 676.934
• Positive charged surface: 414.277
• Negative charged surface: 262.657
• Volume: 386.75
• Hydrophobic surface: 557.651
• Hydrophilic surface: 119.283

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1