PUBCHEM-ZINC03870387

MMsINC code: MMs03079545

• Type: Neutral
• Formula: C₂₆H₃₂N₄O₇S
• SMILES: S(=O)(=O)(NC(=O)CC(NC(=O)C1N(CCC1)C(=O)C(NC(=O)c1cc2c(cc1)cccc2)C(C)C)C=O)C
• InChI: InChI=1/C26H32N4O7S/c1-16(2)23(28-24(33)19-11-10-17-7-4-5-8-18(17)13-19)26(35)30-12-6-9-21(30)25(34)27-20(15-31)14-22(32)29-38(3,36)37/h4-5,7-8,10-11,13,15-16,20-21,23H,6,9,12,14H2,1-3H3,(H,27,34)(H,28,33)(H,29,32)/t20-,21+,23+/m0/s1

Potential Energy
Epot(MMFF94)=102.288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 544.629 g/mol
• logS: -5.2413
• SlogP: 0.7348
• Reactive groups: 1

Topological Properties

• Globularity: 0.0491241
• Sterimol/B1: 2.49811
• Sterimol/B2: 4.87249
• Sterimol/B3: 6.49589
• Sterimol/B4: 6.50023
• Sterimol/L: 23.7676

Surface and Volume Properties

• Accessible surface: 826.837
• Positive charged surface: 489.671
• Negative charged surface: 326.522
• Volume: 489.75
• Hydrophobic surface: 582.117
• Hydrophilic surface: 244.72

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0