ANALYTICONDISCOVERY-ZINC03841734

MMsINC code: MMs00028472

• Type: Neutral
• Formula: C₂₆H₂₅N₃O₆S
• SMILES: S=C(NC1C2OCC(OC(=O)Nc3c4c(ccc3)cccc4)C2OC1)Nc1cc(ccc1)C(OC)=O
• InChI: InChI=1/C26H25N3O6S/c1-32-24(30)16-8-4-9-17(12-16)27-25(36)28-20-13-33-23-21(14-34-22(20)23)35-26(31)29-19-11-5-7-15-6-2-3-10-18(15)19/h2-12,20-23H,13-14H2,1H3,(H,29,31)(H2,27,28,36)/t20-,21+,22+,23+/m0/s1

Potential Energy
Epot(MMFF94)=174.286 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 507.567 g/mol
• logS: -7.56065
• SlogP: 3.6963
• Reactive groups: 0

Topological Properties

• Globularity: 0.0376229
• Sterimol/B1: 2.1908
• Sterimol/B2: 2.63548
• Sterimol/B3: 5.78954
• Sterimol/B4: 7.73743
• Sterimol/L: 25.0664

Surface and Volume Properties

• Accessible surface: 816.161
• Positive charged surface: 526.568
• Negative charged surface: 278.122
• Volume: 454.625
• Hydrophobic surface: 625.571
• Hydrophilic surface: 190.59

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 1
• Oprea's lead like rule: 0