NCID-ZINC04769000

MMsINC code: MMs02401725

• Type: Neutral
• Formula: C₂₂H₂₄N₂O₅S
• SMILES: S1CC(NC1C(NC(=O)C(c1ccccc1)c1ccccc1)C(OCC)=O)C(O)=O
• InChI: InChI=1/C22H24N2O5S/c1-2-29-22(28)18(20-23-16(13-30-20)21(26)27)24-19(25)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,16-18,20,23H,2,13H2,1H3,(H,24,25)(H,26,27)/t16-,18-,20-/m0/s1

Potential Energy
Epot(MMFF94)=133.448 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 428.509 g/mol
• logS: -4.75455
• SlogP: 1.9821
• Reactive groups: 0

Topological Properties

• Globularity: 0.195726
• Sterimol/B1: 2.18598
• Sterimol/B2: 4.81747
• Sterimol/B3: 5.183
• Sterimol/B4: 9.39105
• Sterimol/L: 16.0929

Surface and Volume Properties

• Accessible surface: 689.95
• Positive charged surface: 428.117
• Negative charged surface: 261.833
• Volume: 395.5
• Hydrophobic surface: 501.259
• Hydrophilic surface: 188.691

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1