ANALYTICONDISCOVERY-ZINC04221694

MMsINC code: MMs00030057

• Type: Neutral
• Formula: C₂₆H₂₈N₆O₅S₃
• SMILES: s1cc(nc1C)C(=O)N1CCC(NS(=O)(=O)c2sccc2)CC1C(=O)NC(Cc1c2c([nH]c1)cccc2)C(=O)N
• InChI: InChI=1/C26H28N6O5S3/c1-15-29-21(14-39-15)26(35)32-9-8-17(31-40(36,37)23-7-4-10-38-23)12-22(32)25(34)30-20(24(27)33)11-16-13-28-19-6-3-2-5-18(16)19/h2-7,10,13-14,17,20,22,28,31H,8-9,11-12H2,1H3,(H2,27,33)(H,30,34)/t17-,20+,22-/m0/s1

Potential Energy
Epot(MMFF94)=163.313 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 600.745 g/mol
• logS: -5.15997
• SlogP: 2.15879
• Reactive groups: 0

Topological Properties

• Globularity: 0.0919918
• Sterimol/B1: 3.92369
• Sterimol/B2: 4.30197
• Sterimol/B3: 5.62844
• Sterimol/B4: 10.3162
• Sterimol/L: 18.6399

Surface and Volume Properties

• Accessible surface: 846.093
• Positive charged surface: 444.19
• Negative charged surface: 398.259
• Volume: 513.25
• Hydrophobic surface: 628.101
• Hydrophilic surface: 217.992

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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