ANALYTICONDISCOVERY-ZINC03838725

MMsINC code: MMs00026135

• Type: Neutral
• Formula: C₂₄H₂₆N₄O₅S
• SMILES: s1cccc1C(=O)N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(OC)=O)C(=O)C
• InChI: InChI=1/C24H26N4O5S/c1-15(29)27-9-10-28(23(31)21-8-5-11-34-21)20(14-27)22(30)26-19(24(32)33-2)12-16-13-25-18-7-4-3-6-17(16)18/h3-8,11,13,19-20,25H,9-10,12,14H2,1-2H3,(H,26,30)/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=169.642 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 482.561 g/mol
• logS: -4.15448
• SlogP: 1.80277
• Reactive groups: 0

Topological Properties

• Globularity: 0.0868518
• Sterimol/B1: 2.48668
• Sterimol/B2: 3.64186
• Sterimol/B3: 4.69499
• Sterimol/B4: 12.4969
• Sterimol/L: 17.2308

Surface and Volume Properties

• Accessible surface: 746.887
• Positive charged surface: 470.87
• Negative charged surface: 272.146
• Volume: 440.375
• Hydrophobic surface: 614.178
• Hydrophilic surface: 132.709

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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