NCID-ZINC05706696

MMsINC code: MMs02487430

• Type: Neutral
• Formula: C₂₄H₃₀N₄O₈S₂
• SMILES: S(SCC(N)C(=O)NC(Cc1ccc(O)cc1)C(O)=O)CC(N)C(=O)NC(Cc1ccc(O)cc1)C(O)=O
• InChI: InChI=1/C24H30N4O8S2/c25-17(21(31)27-19(23(33)34)9-13-1-5-15(29)6-2-13)11-37-38-12-18(26)22(32)28-20(24(35)36)10-14-3-7-16(30)8-4-14/h1-8,17-20,29-30H,9-12,25-26H2,(H,27,31)(H,28,32)(H,33,34)(H,35,36)/t17-,18-,19-,20+/m0/s1

Potential Energy
Epot(MMFF94)=143.154 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 566.656 g/mol
• logS: -4.3406
• SlogP: 0.05774
• Reactive groups: 1

Topological Properties

• Globularity: 0.0705742
• Sterimol/B1: 4.21407
• Sterimol/B2: 4.81973
• Sterimol/B3: 4.848
• Sterimol/B4: 7.59574
• Sterimol/L: 21.662

Surface and Volume Properties

• Accessible surface: 865.315
• Positive charged surface: 501.68
• Negative charged surface: 363.635
• Volume: 496
• Hydrophobic surface: 402.925
• Hydrophilic surface: 462.39

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 4

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 3
• Oprea's lead like rule: 0