NCID-ZINC06004111

MMsINC code: MMs02515254

• Type: Neutral
• Formula: C₂₇H₃₀N₂O₁₀S
• SMILES: S(C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C)C1=N\C(=C\c2ccccc2)\C(=O)N1CC=C
• InChI: InChI=1/C27H30N2O10S/c1-6-12-29-25(34)20(13-19-10-8-7-9-11-19)28-27(29)40-26-24(38-18(5)33)23(37-17(4)32)22(36-16(3)31)21(39-26)14-35-15(2)30/h6-11,13,21-24,26H,1,12,14H2,2-5H3/b20-13-/t21-,22-,23+,24+,26+/m1/s1

Potential Energy
Epot(MMFF94)=107.285 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 574.607 g/mol
• logS: -6.00571
• SlogP: 2.228
• Reactive groups: 0

Topological Properties

• Globularity: 0.214659
• Sterimol/B1: 2.46216
• Sterimol/B2: 2.91622
• Sterimol/B3: 7.10408
• Sterimol/B4: 11.2349
• Sterimol/L: 15.4565

Surface and Volume Properties

• Accessible surface: 840.953
• Positive charged surface: 493.544
• Negative charged surface: 347.41
• Volume: 515.25
• Hydrophobic surface: 604.892
• Hydrophilic surface: 236.061

Pharmacophoric Properties

• Hydrogen bond donors: 0
• Hydrogen bond acceptors: 7
• 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