NCID-ZINC04403928

MMsINC code: MMs02384979

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=90.8821 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: 0.0535621
• Sterimol/B1: 2.32737
• Sterimol/B2: 2.56443
• Sterimol/B3: 4.98515
• Sterimol/B4: 9.83408
• Sterimol/L: 20.4309

Surface and Volume Properties

• Accessible surface: 790.959
• Positive charged surface: 445.136
• Negative charged surface: 345.823
• Volume: 427.625
• Hydrophobic surface: 505.228
• Hydrophilic surface: 285.731

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