PUBCHEM-ZINC05069249

MMsINC code: MMs03196967

• Type: Neutral
• Formula: C₂₁H₂₆N₂O₄S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NC(C)c1ccccc1)c1ccc(OC)cc1
• InChI: InChI=1/C21H26N2O4S/c1-16(17-7-4-3-5-8-17)22-21(24)18-9-6-14-23(15-18)28(25,26)20-12-10-19(27-2)11-13-20/h3-5,7-8,10-13,16,18H,6,9,14-15H2,1-2H3,(H,22,24)/t16-,18-/m0/s1

Potential Energy
Epot(MMFF94)=56.7839 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 402.515 g/mol
• logS: -3.92536
• SlogP: 3.0688
• Reactive groups: 0

Topological Properties

• Globularity: 0.0513582
• Sterimol/B1: 1.969
• Sterimol/B2: 3.26366
• Sterimol/B3: 6.34979
• Sterimol/B4: 6.59935
• Sterimol/L: 21.1319

Surface and Volume Properties

• Accessible surface: 683.658
• Positive charged surface: 425.364
• Negative charged surface: 258.293
• Volume: 379.75
• Hydrophobic surface: 571.933
• Hydrophilic surface: 111.725

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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