PUBCHEM-ZINC05884122

MMsINC code: MMs03427877

• Type: Neutral
• Formula: C₁₁H₁₉NO₈S
• SMILES: SC1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)C(O)=O
• InChI: InChI=1/C11H19NO8S/c1-4(14)12-7-5(15)2-11(21,10(18)19)20-9(7)8(17)6(16)3-13/h5-9,13,15-17,21H,2-3H2,1H3,(H,12,14)(H,18,19)/t5-,6+,7+,8+,9+,11-/m0/s1

Potential Energy
Epot(MMFF94)=102.507 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 325.338 g/mol
• logS: -0.49382
• SlogP: -2.9343
• Reactive groups: 1

Topological Properties

• Globularity: 0.201273
• Sterimol/B1: 2.13934
• Sterimol/B2: 3.29681
• Sterimol/B3: 4.04594
• Sterimol/B4: 10.044
• Sterimol/L: 12.7275

Surface and Volume Properties

• Accessible surface: 511.658
• Positive charged surface: 332.351
• Negative charged surface: 179.307
• Volume: 266.5
• Hydrophobic surface: 204.075
• Hydrophilic surface: 307.583

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

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