ANALYTICONDISCOVERY-ZINC04236927

MMsINC code: MMs00032764

• Type: Neutral
• Formula: C₂₂H₃₈N₂O₆S
• SMILES: S(=O)(=O)(NCC1OC2CCC3(C(CCC(O)C3CC(=O)N3CCCC3)C2(CO1)C)C)C
• InChI: InChI=1/C22H38N2O6S/c1-21-9-8-18-22(2,14-29-20(30-18)13-23-31(3,27)28)17(21)7-6-16(25)15(21)12-19(26)24-10-4-5-11-24/h15-18,20,23,25H,4-14H2,1-3H3/t15-,16-,17+,18-,20-,21+,22+/m1/s1

Potential Energy
Epot(MMFF94)=104.993 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 458.62 g/mol
• logS: -2.13926
• SlogP: 1.4831
• Reactive groups: 0

Topological Properties

• Globularity: 0.0535931
• Sterimol/B1: 2.0656
• Sterimol/B2: 4.47414
• Sterimol/B3: 5.09093
• Sterimol/B4: 5.63744
• Sterimol/L: 21.2234

Surface and Volume Properties

• Accessible surface: 696.526
• Positive charged surface: 500.053
• Negative charged surface: 196.473
• Volume: 424.875
• Hydrophobic surface: 510.828
• Hydrophilic surface: 185.698

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

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