NCID-ZINC04887788

MMsINC code: MMs02413084

• 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-/m1/s1

Potential Energy
Epot(MMFF94)=79.0794 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: 0.132616
• Sterimol/B1: 2.0031
• Sterimol/B2: 4.47318
• Sterimol/B3: 7.37061
• Sterimol/B4: 9.03573
• Sterimol/L: 19.3001

Surface and Volume Properties

• Accessible surface: 738.052
• Positive charged surface: 452.432
• Negative charged surface: 285.62
• Volume: 408
• Hydrophobic surface: 528.729
• Hydrophilic surface: 209.323

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