NCID-ZINC05338897

MMsINC code: MMs02452086

• Type: Neutral
• Formula: C₂₆H₃₃NO₉S
• SMILES: S(C)C1=CC=C2C(=CC1=O)C(NC1OC(CO)C(O)C(O)C1O)CCc1c2c(OC)c(OC)c(OC)c1
• InChI: InChI=1/C26H33NO9S/c1-33-17-9-12-5-7-15(27-26-23(32)22(31)21(30)18(11-28)36-26)14-10-16(29)19(37-4)8-6-13(14)20(12)25(35-3)24(17)34-2/h6,8-10,15,18,21-23,26-28,30-32H,5,7,11H2,1-4H3/t15-,18+,21-,22-,23-,26-/m1/s1

Potential Energy
Epot(MMFF94)=245.763 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 535.614 g/mol
• logS: -4.09847
• SlogP: 0.55607
• Reactive groups: 1

Topological Properties

• Globularity: 0.319594
• Sterimol/B1: 2.35507
• Sterimol/B2: 3.83044
• Sterimol/B3: 6.86926
• Sterimol/B4: 13.4885
• Sterimol/L: 14.476

Surface and Volume Properties

• Accessible surface: 761.877
• Positive charged surface: 554.883
• Negative charged surface: 206.994
• Volume: 479
• Hydrophobic surface: 499.52
• Hydrophilic surface: 262.357

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 10
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0