ANALYTICONDISCOVERY-ZINC04277982

MMsINC code: MMs00035497

• Type: Neutral
• Formula: C₂₃H₂₆N₆O₅S
• SMILES: S(=O)(=O)(N1CCN(CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N)C(=O)c1cccnc1)C
• InChI: InChI=1/C23H26N6O5S/c1-35(33,34)29-10-9-28(23(32)15-5-4-8-25-12-15)14-20(29)22(31)27-19(21(24)30)11-16-13-26-18-7-3-2-6-17(16)18/h2-8,12-13,19-20,26H,9-11,14H2,1H3,(H2,24,30)(H,27,31)/t19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=129.165 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 498.564 g/mol
• logS: -2.77016
• SlogP: -0.13833
• Reactive groups: 0

Topological Properties

• Globularity: 0.121266
• Sterimol/B1: 2.63397
• Sterimol/B2: 2.65278
• Sterimol/B3: 6.02238
• Sterimol/B4: 9.7742
• Sterimol/L: 18.1023

Surface and Volume Properties

• Accessible surface: 710.945
• Positive charged surface: 453.171
• Negative charged surface: 254.45
• Volume: 440.125
• Hydrophobic surface: 494.853
• Hydrophilic surface: 216.092

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