NCID-ZINC04914454

MMsINC code: MMs02415626

• 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)=107.133 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: 0.157717
• Sterimol/B1: 2.93803
• Sterimol/B2: 5.62185
• Sterimol/B3: 6.40642
• Sterimol/B4: 12.4142
• Sterimol/L: 17.2992

Surface and Volume Properties

• Accessible surface: 858.879
• Positive charged surface: 508.835
• Negative charged surface: 350.044
• Volume: 476.75
• Hydrophobic surface: 629.344
• Hydrophilic surface: 229.535

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