NCID-ZINC05850077

MMsINC code: MMs02507642

• Type: Neutral
• Formula: C₂₁H₃₂N₂O₁₄S
• SMILES: S=C1NC(C(O)C(O)C(O)CO)C(O)N1C1OC(COC(=O)C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
• InChI: InChI=1/C21H32N2O14S/c1-7(25)33-6-12-16(34-8(2)26)17(35-9(3)27)18(36-10(4)28)20(37-12)23-19(32)13(22-21(23)38)15(31)14(30)11(29)5-24/h11-20,24,29-32H,5-6H2,1-4H3,(H,22,38)/t11-,12+,13-,14-,15-,16+,17+,18+,19-,20-/m1/s1

Potential Energy
Epot(MMFF94)=559.317 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 568.553 g/mol
• logS: -1.80312
• SlogP: -3.9784
• Reactive groups: 0

Topological Properties

• Globularity: 0.382863
• Sterimol/B1: 2.40628
• Sterimol/B2: 3.49129
• Sterimol/B3: 8.07146
• Sterimol/B4: 12.766
• Sterimol/L: 15.2367

Surface and Volume Properties

• Accessible surface: 755.734
• Positive charged surface: 487.09
• Negative charged surface: 268.644
• Volume: 462.625
• Hydrophobic surface: 443.396
• Hydrophilic surface: 312.338

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 10

Drug- and Lead-like Properties

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