NCID-ZINC01873072

MMsINC code: MMs02376986

• Type: Neutral
• Formula: C₂₆H₂₆N₂O₄S
• SMILES: S(C(c1ccccc1)c1ccccc1)CC(NC(=O)C(NC(=O)c1ccccc1)C)C(O)=O
• InChI: InChI=1/C26H26N2O4S/c1-18(27-25(30)21-15-9-4-10-16-21)24(29)28-22(26(31)32)17-33-23(19-11-5-2-6-12-19)20-13-7-3-8-14-20/h2-16,18,22-23H,17H2,1H3,(H,27,30)(H,28,29)(H,31,32)/t18-,22+/m1/s1

Potential Energy
Epot(MMFF94)=122.127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 462.57 g/mol
• logS: -6.55431
• SlogP: 3.9926
• Reactive groups: 0

Topological Properties

• Globularity: 0.0765964
• Sterimol/B1: 2.73262
• Sterimol/B2: 5.4572
• Sterimol/B3: 5.69143
• Sterimol/B4: 8.0633
• Sterimol/L: 19.9319

Surface and Volume Properties

• Accessible surface: 779.153
• Positive charged surface: 429.746
• Negative charged surface: 349.407
• Volume: 441.375
• Hydrophobic surface: 600.5
• Hydrophilic surface: 178.653

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 4
• 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: 1