ANALYTICONDISCOVERY-ZINC04221888

MMsINC code: MMs00030277

• Type: Neutral
• Formula: C₂₁H₂₉N₃O₇S
• SMILES: S(C)c1cc(OC)c(cc1)C(=O)NC1CC(O)(CC(O)C1O)C(=O)NC1CCCNC1=O
• InChI: InChI=1/C21H29N3O7S/c1-31-16-8-11(32-2)5-6-12(16)18(27)23-14-9-21(30,10-15(25)17(14)26)20(29)24-13-4-3-7-22-19(13)28/h5-6,8,13-15,17,25-26,30H,3-4,7,9-10H2,1-2H3,(H,22,28)(H,23,27)(H,24,29)/t13-,14-,15+,17+,21-/m0/s1

Potential Energy
Epot(MMFF94)=133.565 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 467.543 g/mol
• logS: -3.44507
• SlogP: -0.843
• Reactive groups: 0

Topological Properties

• Globularity: 0.0604509
• Sterimol/B1: 2.14613
• Sterimol/B2: 3.83032
• Sterimol/B3: 6.12017
• Sterimol/B4: 7.70601
• Sterimol/L: 20.6057

Surface and Volume Properties

• Accessible surface: 743.862
• Positive charged surface: 518.248
• Negative charged surface: 225.613
• Volume: 415.625
• Hydrophobic surface: 476.673
• Hydrophilic surface: 267.189

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 7
• 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: 1
• Oprea's lead like rule: 0