ANALYTICONDISCOVERY-ZINC04260773

MMsINC code: MMs00034776

• Type: Neutral
• Formula: C₂₃H₂₆N₆O₅S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1[nH]c2c(c1)cccc2)C(=O)N)C(=O)c1cccnc1)C
• InChI: InChI=1/C23H26N6O5S/c1-35(33,34)29-10-9-28(23(32)16-6-4-8-25-13-16)14-20(29)22(31)27-19(21(24)30)12-17-11-15-5-2-3-7-18(15)26-17/h2-8,11,13,19-20,26H,9-10,12,14H2,1H3,(H2,24,30)(H,27,31)/t19-,20+/m1/s1

Potential Energy
Epot(MMFF94)=177.225 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.564 g/mol
• logS: -2.92308
• SlogP: -0.13833
• Reactive groups: 0

Topological Properties

• Globularity: 0.0946348
• Sterimol/B1: 1.97381
• Sterimol/B2: 2.75105
• Sterimol/B3: 5.62626
• Sterimol/B4: 11.1596
• Sterimol/L: 16.3396

Surface and Volume Properties

• Accessible surface: 720.695
• Positive charged surface: 473.451
• Negative charged surface: 242.836
• Volume: 436.125
• Hydrophobic surface: 516.103
• Hydrophilic surface: 204.592

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• 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: 1
• Oprea's lead like rule: 0