ANALYTICONDISCOVERY-ZINC04277843

MMsINC code: MMs00035381

• Type: Neutral
• Formula: C₂₆H₃₄N₄O₇S
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)NC(C)C)C(=O)NC(Cc1ccc(OC)cc1)C(OC)=O)c1ccccc1
• InChI: InChI=1/C26H34N4O7S/c1-18(2)27-26(33)30-15-14-29(38(34,35)21-8-6-5-7-9-21)17-23(30)24(31)28-22(25(32)37-4)16-19-10-12-20(36-3)13-11-19/h5-13,18,22-23H,14-17H2,1-4H3,(H,27,33)(H,28,31)/t22-,23+/m0/s1

Potential Energy
Epot(MMFF94)=111.954 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 546.645 g/mol
• logS: -4.46999
• SlogP: 1.38857
• Reactive groups: 0

Topological Properties

• Globularity: 0.0874207
• Sterimol/B1: 3.97706
• Sterimol/B2: 4.07177
• Sterimol/B3: 5.04384
• Sterimol/B4: 11.3055
• Sterimol/L: 18.2307

Surface and Volume Properties

• Accessible surface: 806.253
• Positive charged surface: 562.35
• Negative charged surface: 243.903
• Volume: 504.125
• Hydrophobic surface: 655.485
• Hydrophilic surface: 150.768

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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