ANALYTICONDISCOVERY-ZINC03840224

MMsINC code: MMs00027088

• Type: Neutral
• Formula: C₂₃H₂₆N₂O₅S
• SMILES: s1cccc1CC(NC(=O)C=1CC(O)C(O)C(Oc2cc3CCCc3cc2)C=1)C(=O)N
• InChI: InChI=1/C23H26N2O5S/c24-22(28)18(12-17-5-2-8-31-17)25-23(29)15-10-19(26)21(27)20(11-15)30-16-7-6-13-3-1-4-14(13)9-16/h2,5-9,11,18-21,26-27H,1,3-4,10,12H2,(H2,24,28)(H,25,29)/t18-,19+,20+,21+/m0/s1

Potential Energy
Epot(MMFF94)=111.536 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 442.536 g/mol
• logS: -5.02454
• SlogP: 1.24881
• Reactive groups: 0

Topological Properties

• Globularity: 0.181418
• Sterimol/B1: 2.75272
• Sterimol/B2: 4.48686
• Sterimol/B3: 6.7726
• Sterimol/B4: 8.64904
• Sterimol/L: 16.4767

Surface and Volume Properties

• Accessible surface: 713.288
• Positive charged surface: 433.73
• Negative charged surface: 279.557
• Volume: 405.75
• Hydrophobic surface: 494.444
• Hydrophilic surface: 218.844

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

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