ANALYTICONDISCOVERY-ZINC04277858

MMsINC code: MMs00035396

• Type: Neutral
• Formula: C₂₃H₃₄N₄O₆S
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)COC)C(=O)NC(CC1CCCCC1)C(=O)N)c1ccccc1
• InChI: InChI=1/C23H34N4O6S/c1-33-16-21(28)27-13-12-26(34(31,32)18-10-6-3-7-11-18)15-20(27)23(30)25-19(22(24)29)14-17-8-4-2-5-9-17/h3,6-7,10-11,17,19-20H,2,4-5,8-9,12-16H2,1H3,(H2,24,29)(H,25,30)/t19-,20-/m0/s1

Potential Energy
Epot(MMFF94)=153.629 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 494.613 g/mol
• logS: -5.11067
• SlogP: 0.475
• Reactive groups: 0

Topological Properties

• Globularity: 0.101165
• Sterimol/B1: 2.03602
• Sterimol/B2: 2.6565
• Sterimol/B3: 6.39736
• Sterimol/B4: 11.3979
• Sterimol/L: 18.8301

Surface and Volume Properties

• Accessible surface: 769.635
• Positive charged surface: 546.744
• Negative charged surface: 222.891
• Volume: 454.375
• Hydrophobic surface: 586.018
• Hydrophilic surface: 183.617

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: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 0