PUBCHEM-ZINC04565677

MMsINC code: MMs03134913

• Type: Neutral
• Formula: C₁₄H₂₄N₂O₉S
• SMILES: S(OC1C(NC(=O)C)C(OC(CNC(=O)C)C1OC(=O)C)OC)(=O)(=O)C
• InChI: InChI=1/C14H24N2O9S/c1-7(17)15-6-10-12(23-9(3)19)13(25-26(5,20)21)11(16-8(2)18)14(22-4)24-10/h10-14H,6H2,1-5H3,(H,15,17)(H,16,18)/t10-,11-,12+,13+,14+/m0/s1

Potential Energy
Epot(MMFF94)=67.3837 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 396.417 g/mol
• logS: -1.04651
• SlogP: -1.725
• Reactive groups: 0

Topological Properties

• Globularity: 0.239014
• Sterimol/B1: 3.40852
• Sterimol/B2: 4.85438
• Sterimol/B3: 5.55775
• Sterimol/B4: 8.20103
• Sterimol/L: 15.1075

Surface and Volume Properties

• Accessible surface: 627.093
• Positive charged surface: 385.778
• Negative charged surface: 241.315
• Volume: 335.375
• Hydrophobic surface: 439.691
• Hydrophilic surface: 187.402

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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