PUBCHEM-ZINC03126022

MMsINC code: MMs02997754

• Type: Neutral
• Formula: C₁₆H₂₄N₂O₈S
• SMILES: S(OC1CC(OC1COC(=O)C(C)(C)C)N1C=C(C)C(=O)NC1=O)(=O)(=O)C
• InChI: InChI=1/C16H24N2O8S/c1-9-7-18(15(21)17-13(9)19)12-6-10(26-27(5,22)23)11(25-12)8-24-14(20)16(2,3)4/h7,10-12H,6,8H2,1-5H3,(H,17,19,21)/t10-,11+,12+/m1/s1

Potential Energy
Epot(MMFF94)=40.0045 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 404.44 g/mol
• logS: -2.08456
• SlogP: 0.4911
• Reactive groups: 0

Topological Properties

• Globularity: 0.0786126
• Sterimol/B1: 2.1826
• Sterimol/B2: 2.54226
• Sterimol/B3: 4.52963
• Sterimol/B4: 11.9537
• Sterimol/L: 15.226

Surface and Volume Properties

• Accessible surface: 648.195
• Positive charged surface: 383.364
• Negative charged surface: 264.83
• Volume: 346.25
• Hydrophobic surface: 380.338
• Hydrophilic surface: 267.857

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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