NCID-ZINC05440542

MMsINC code: MMs02463289

• Type: Neutral
• Formula: C₂₇H₃₀N₄O₅S
• SMILES: S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(Cc1ccc(O)cc1)C(=O)NN
• InChI: InChI=1/C27H30N4O5S/c28-31-26(34)23(15-19-11-13-22(32)14-12-19)29-25(33)24(18-37-17-21-9-5-2-6-10-21)30-27(35)36-16-20-7-3-1-4-8-20/h1-14,23-24,32H,15-18,28H2,(H,29,33)(H,30,35)(H,31,34)/t23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=139.959 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 522.626 g/mol
• logS: -6.26609
• SlogP: 3.17057
• Reactive groups: 0

Topological Properties

• Globularity: 0.113534
• Sterimol/B1: 3.1628
• Sterimol/B2: 3.52631
• Sterimol/B3: 6.19023
• Sterimol/B4: 11.7804
• Sterimol/L: 17.2469

Surface and Volume Properties

• Accessible surface: 869.019
• Positive charged surface: 519.739
• Negative charged surface: 349.28
• Volume: 491.5
• Hydrophobic surface: 601.154
• Hydrophilic surface: 267.865

Pharmacophoric Properties

• Hydrogen bond donors: 5
• 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