NCID-ZINC05665593

MMsINC code: MMs02485924

• Type: Neutral
• Formula: C₂₄H₃₂N₄O₁₀S₂
• SMILES: S(C)c1ncnc2n(cnc12)C(SCC)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)C(OC(=O)C)COC(=O)C
• InChI: InChI=1/C24H32N4O10S2/c1-8-40-24(28-11-27-18-22(28)25-10-26-23(18)39-7)21(38-16(6)33)20(37-15(5)32)19(36-14(4)31)17(35-13(3)30)9-34-12(2)29/h10-11,17,19-21,24H,8-9H2,1-7H3/t17-,19-,20-,21-,24+/m1/s1

Potential Energy
Epot(MMFF94)=126.181 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 600.67 g/mol
• logS: -5.97608
• SlogP: 2.1853
• Reactive groups: 0

Topological Properties

• Globularity: 0.268283
• Sterimol/B1: 2.22569
• Sterimol/B2: 5.15475
• Sterimol/B3: 7.0887
• Sterimol/B4: 11.6584
• Sterimol/L: 19.9471

Surface and Volume Properties

• Accessible surface: 825.434
• Positive charged surface: 513.104
• Negative charged surface: 312.33
• Volume: 525.5
• Hydrophobic surface: 579.691
• Hydrophilic surface: 245.743

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0