NCID-ZINC04887790

MMsINC code: MMs02413088

• Type: Neutral
• Formula: C₂₂H₂₆N₂O₅S
• SMILES: S(CC(NC(=O)C(NC(OCc1ccccc1)=O)Cc1ccccc1)C(O)=O)CC
• InChI: InChI=1/C22H26N2O5S/c1-2-30-15-19(21(26)27)23-20(25)18(13-16-9-5-3-6-10-16)24-22(28)29-14-17-11-7-4-8-12-17/h3-12,18-19H,2,13-15H2,1H3,(H,23,25)(H,24,28)(H,26,27)/t18-,19+/m0/s1

Potential Energy
Epot(MMFF94)=79.8556 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 430.525 g/mol
• logS: -4.9247
• SlogP: 3.11297
• Reactive groups: 0

Topological Properties

• Globularity: 0.0752539
• Sterimol/B1: 2.47363
• Sterimol/B2: 4.72942
• Sterimol/B3: 6.34586
• Sterimol/B4: 7.77597
• Sterimol/L: 19.8201

Surface and Volume Properties

• Accessible surface: 735.948
• Positive charged surface: 454.813
• Negative charged surface: 281.135
• Volume: 407.25
• Hydrophobic surface: 527.976
• Hydrophilic surface: 207.972

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