NCID-ZINC04403925

MMsINC code: MMs02384977

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₆S₂
• SMILES: S(SCC(NC(=O)Cc1ccccc1)C(O)=O)CC(NC(=O)Cc1ccccc1)C(O)=O
• InChI: InChI=1/C22H24N2O6S2/c25-19(11-15-7-3-1-4-8-15)23-17(21(27)28)13-31-32-14-18(22(29)30)24-20(26)12-16-9-5-2-6-10-16/h1-10,17-18H,11-14H2,(H,23,25)(H,24,26)(H,27,28)(H,29,30)/t17-,18+

Potential Energy
Epot(MMFF94)=93.7472 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 476.574 g/mol
• logS: -5.68178
• SlogP: 1.99194
• Reactive groups: 1

Topological Properties

• Globularity: 0.0856188
• Sterimol/B1: 2.81119
• Sterimol/B2: 4.23827
• Sterimol/B3: 5.66034
• Sterimol/B4: 8.4704
• Sterimol/L: 19.7895

Surface and Volume Properties

• Accessible surface: 775.188
• Positive charged surface: 439.003
• Negative charged surface: 336.185
• Volume: 426.625
• Hydrophobic surface: 506.334
• Hydrophilic surface: 268.854

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• 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: 0