NCID-ZINC04914459

MMsINC code: MMs02415628

• Type: Neutral
• Formula: C₂₇H₂₈N₂O₆S
• SMILES: S(Cc1ccccc1)CC(NC(OCc1ccccc1)=O)C(=O)NC(Cc1ccc(O)cc1)C(O)=O
• InChI: InChI=1/C27H28N2O6S/c30-22-13-11-19(12-14-22)15-23(26(32)33)28-25(31)24(18-36-17-21-9-5-2-6-10-21)29-27(34)35-16-20-7-3-1-4-8-20/h1-14,23-24,30H,15-18H2,(H,28,31)(H,29,34)(H,32,33)/t23-,24+/m0/s1

Potential Energy
Epot(MMFF94)=105.965 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 508.595 g/mol
• logS: -6.00344
• SlogP: 4.26527
• Reactive groups: 0

Topological Properties

• Globularity: 0.113536
• Sterimol/B1: 3.30454
• Sterimol/B2: 3.47182
• Sterimol/B3: 5.85632
• Sterimol/B4: 11.5254
• Sterimol/L: 17.7349

Surface and Volume Properties

• Accessible surface: 840.834
• Positive charged surface: 491.88
• Negative charged surface: 348.954
• Volume: 477
• Hydrophobic surface: 605.49
• Hydrophilic surface: 235.344

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