ENAMINE-ZINC06548457

MMsINC code: MMs01670393

• Type: Neutral
• Formula: C₂₂H₃₄N₂O₄S
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(cc1)C(=O)NC1CCC(CC1)C(CC)(C)C
• InChI: InChI=1/C22H34N2O4S/c1-4-22(2,3)18-7-9-19(10-8-18)23-21(25)17-5-11-20(12-6-17)29(26,27)24-13-15-28-16-14-24/h5-6,11-12,18-19H,4,7-10,13-16H2,1-3H3,(H,23,25)/t18-,19-

Potential Energy
Epot(MMFF94)=98.2069 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 422.59 g/mol
• logS: -5.78329
• SlogP: 3.4323
• Reactive groups: 0

Topological Properties

• Globularity: 0.0501833
• Sterimol/B1: 2.67566
• Sterimol/B2: 2.86335
• Sterimol/B3: 4.63744
• Sterimol/B4: 5.67798
• Sterimol/L: 20.9491

Surface and Volume Properties

• Accessible surface: 693.826
• Positive charged surface: 476.495
• Negative charged surface: 217.331
• Volume: 410.875
• Hydrophobic surface: 538.078
• Hydrophilic surface: 155.748

Pharmacophoric Properties

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

Drug- and Lead-like Properties

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