NCID-ZINC05023208

MMsINC code: MMs02429178

• Type: Neutral
• Formula: C₂₁H₂₄N₂O₅S
• SMILES: S(Cc1ccccc1)CC(NC(=O)C(NC(OCc1ccccc1)=O)C)C(O)=O
• InChI: InChI=1/C21H24N2O5S/c1-15(22-21(27)28-12-16-8-4-2-5-9-16)19(24)23-18(20(25)26)14-29-13-17-10-6-3-7-11-17/h2-11,15,18H,12-14H2,1H3,(H,22,27)(H,23,24)(H,25,26)/t15-,18+/m0/s1

Potential Energy
Epot(MMFF94)=65.9627 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 416.498 g/mol
• logS: -4.86323
• SlogP: 3.3369
• Reactive groups: 0

Topological Properties

• Globularity: 0.043658
• Sterimol/B1: 2.65884
• Sterimol/B2: 5.1545
• Sterimol/B3: 5.17997
• Sterimol/B4: 7.93904
• Sterimol/L: 20.7662

Surface and Volume Properties

• Accessible surface: 743.084
• Positive charged surface: 442.616
• Negative charged surface: 300.468
• Volume: 392.25
• Hydrophobic surface: 524.957
• Hydrophilic surface: 218.127

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