ANALYTICONDISCOVERY-ZINC04277951

MMsINC code: MMs00035471

• Type: Neutral
• Formula: C₂₄H₂₇N₅O₅S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)C)c1ccccc1
• InChI: InChI=1/C24H27N5O5S/c1-16(30)28-11-12-29(35(33,34)18-7-3-2-4-8-18)22(15-28)24(32)27-21(23(25)31)13-17-14-26-20-10-6-5-9-19(17)20/h2-10,14,21-22,26H,11-13,15H2,1H3,(H2,25,31)(H,27,32)/t21-,22+/m1/s1

Potential Energy
Epot(MMFF94)=163.13 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 497.576 g/mol
• logS: -4.09162
• SlogP: 0.60207
• Reactive groups: 0

Topological Properties

• Globularity: 0.099847
• Sterimol/B1: 2.50832
• Sterimol/B2: 3.82
• Sterimol/B3: 4.75302
• Sterimol/B4: 11.5995
• Sterimol/L: 17.5518

Surface and Volume Properties

• Accessible surface: 729.472
• Positive charged surface: 440.902
• Negative charged surface: 284.939
• Volume: 441.875
• Hydrophobic surface: 528.37
• Hydrophilic surface: 201.102

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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