NCID-ZINC04534249

MMsINC code: MMs02390200

• Type: Neutral
• Formula: C₁₆H₂₈N₂O₈S₂
• SMILES: S(SCC(NC(OC(C)(C)C)=O)C(O)=O)CC(NC(OC(C)(C)C)=O)C(O)=O
• InChI: InChI=1/C16H28N2O8S2/c1-15(2,3)25-13(23)17-9(11(19)20)7-27-28-8-10(12(21)22)18-14(24)26-16(4,5)6/h9-10H,7-8H2,1-6H3,(H,17,23)(H,18,24)(H,19,20)(H,21,22)/t9-,10+

Potential Energy
Epot(MMFF94)=49.1783 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.538 g/mol
• logS: -4.13994
• SlogP: 2.3236
• Reactive groups: 1

Topological Properties

• Globularity: 0.0944146
• Sterimol/B1: 2.13368
• Sterimol/B2: 4.21636
• Sterimol/B3: 6.10127
• Sterimol/B4: 7.25685
• Sterimol/L: 17.0067

Surface and Volume Properties

• Accessible surface: 723.986
• Positive charged surface: 453.114
• Negative charged surface: 270.872
• Volume: 388.375
• Hydrophobic surface: 339.884
• Hydrophilic surface: 384.102

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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