NCID-ZINC04534248

MMsINC code: MMs02390198

• 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-/m0/s1

Potential Energy
Epot(MMFF94)=54.3238 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: 0.172694
• Sterimol/B1: 4.07085
• Sterimol/B2: 5.35605
• Sterimol/B3: 5.49912
• Sterimol/B4: 5.74039
• Sterimol/L: 17.4875

Surface and Volume Properties

• Accessible surface: 708.376
• Positive charged surface: 452.205
• Negative charged surface: 256.171
• Volume: 384.625
• Hydrophobic surface: 348.6
• Hydrophilic surface: 359.776

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