PUBCHEM-ZINC04531079

MMsINC code: MMs03129815

• Type: Neutral
• Formula: C₂₁H₃₁NO₆S
• SMILES: S(OC1C(NC(=O)c2ccccc2)C(OC1C1CC(CC1)(C)C)OCC)(=O)(=O)C
• InChI: InChI=1/C21H31NO6S/c1-5-26-20-16(22-19(23)14-9-7-6-8-10-14)18(28-29(4,24)25)17(27-20)15-11-12-21(2,3)13-15/h6-10,15-18,20H,5,11-13H2,1-4H3,(H,22,23)/t15-,16-,17+,18+,20-/m1/s1

Potential Energy
Epot(MMFF94)=108.877 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 425.546 g/mol
• logS: -5.22839
• SlogP: 2.7175
• Reactive groups: 0

Topological Properties

• Globularity: 0.259812
• Sterimol/B1: 2.17237
• Sterimol/B2: 5.06905
• Sterimol/B3: 5.88543
• Sterimol/B4: 10.3897
• Sterimol/L: 16.5009

Surface and Volume Properties

• Accessible surface: 680.459
• Positive charged surface: 429.48
• Negative charged surface: 250.979
• Volume: 398.375
• Hydrophobic surface: 539.555
• Hydrophilic surface: 140.904

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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