ANALYTICONDISCOVERY-ZINC04277884

MMsINC code: MMs00035423

• Type: Neutral
• Formula: C₂₇H₄₁N₅O₅S
• SMILES: S(=O)(=O)(N1CC(N(CC1)C(=O)NC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N)c1ccccc1
• InChI: InChI=1/C27H41N5O5S/c28-25(33)23(18-20-10-4-1-5-11-20)30-26(34)24-19-31(38(36,37)22-14-8-3-9-15-22)16-17-32(24)27(35)29-21-12-6-2-7-13-21/h3,8-9,14-15,20-21,23-24H,1-2,4-7,10-13,16-19H2,(H2,28,33)(H,29,35)(H,30,34)/t23-,24-/m0/s1

Potential Energy
Epot(MMFF94)=116.394 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 547.721 g/mol
• logS: -6.28039
• SlogP: 2.3443
• Reactive groups: 0

Topological Properties

• Globularity: 0.145924
• Sterimol/B1: 4.23685
• Sterimol/B2: 5.10415
• Sterimol/B3: 5.78515
• Sterimol/B4: 8.88678
• Sterimol/L: 18.8344

Surface and Volume Properties

• Accessible surface: 836.895
• Positive charged surface: 593.464
• Negative charged surface: 243.432
• Volume: 515.875
• Hydrophobic surface: 661.604
• Hydrophilic surface: 175.291

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• 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