ANALYTICONDISCOVERY-ZINC03840241

MMsINC code: MMs00027099

• Type: Neutral
• Formula: C₂₆H₂₉N₃O₅S
• SMILES: S(C)c1ccc(OC2C=C(CC(O)C2O)C(=O)NC(Cc2c3c([nH]c2)cccc3)C(=O)N)cc1C
• InChI: InChI=1/C26H29N3O5S/c1-14-9-17(7-8-23(14)35-2)34-22-12-15(11-21(30)24(22)31)26(33)29-20(25(27)32)10-16-13-28-19-6-4-3-5-18(16)19/h3-9,12-13,20-22,24,28,30-31H,10-11H2,1-2H3,(H2,27,32)(H,29,33)/t20-,21-,22-,24-/m1/s1

Potential Energy
Epot(MMFF94)=126.019 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 495.6 g/mol
• logS: -5.32862
• SlogP: 2.21029
• Reactive groups: 0

Topological Properties

• Globularity: 0.200376
• Sterimol/B1: 3.23896
• Sterimol/B2: 3.4232
• Sterimol/B3: 8.36596
• Sterimol/B4: 8.40787
• Sterimol/L: 17.5003

Surface and Volume Properties

• Accessible surface: 788.487
• Positive charged surface: 468.193
• Negative charged surface: 316.286
• Volume: 462
• Hydrophobic surface: 497.539
• Hydrophilic surface: 290.948

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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