ANALYTICONDISCOVERY-ZINC04200773

MMsINC code: MMs00029531

• Type: Neutral
• Formula: C₂₄H₂₇N₅O₆S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)C(=O)c1cccnc1)C
• InChI: InChI=1/C24H27N5O6S/c1-35-24(32)20(12-17-14-26-19-8-4-3-7-18(17)19)27-22(30)21-15-28(10-11-29(21)36(2,33)34)23(31)16-6-5-9-25-13-16/h3-9,13-14,20-21,26H,10-12,15H2,1-2H3,(H,27,30)/t20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=134.806 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 513.575 g/mol
• logS: -2.89977
• SlogP: 0.54937
• Reactive groups: 0

Topological Properties

• Globularity: 0.104403
• Sterimol/B1: 2.40227
• Sterimol/B2: 4.02991
• Sterimol/B3: 4.52248
• Sterimol/B4: 12.467
• Sterimol/L: 18.0414

Surface and Volume Properties

• Accessible surface: 742.041
• Positive charged surface: 475.74
• Negative charged surface: 262.402
• Volume: 456.375
• Hydrophobic surface: 566.728
• Hydrophilic surface: 175.313

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0