PUBCHEM-ZINC04531010

MMsINC code: MMs03129767

• Type: Neutral
• Formula: C₁₆H₂₃NO₈S
• SMILES: S(OC1C(NC(=O)c2ccccc2)C(OC(CO)C1O)OCC)(=O)(=O)C
• InChI: InChI=1/C16H23NO8S/c1-3-23-16-12(17-15(20)10-7-5-4-6-8-10)14(25-26(2,21)22)13(19)11(9-18)24-16/h4-8,11-14,16,18-19H,3,9H2,1-2H3,(H,17,20)/t11-,12+,13+,14-,16+/m0/s1

Potential Energy
Epot(MMFF94)=99.5433 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.425 g/mol
• logS: -2.13372
• SlogP: -0.7556
• Reactive groups: 0

Topological Properties

• Globularity: 0.230497
• Sterimol/B1: 2.25388
• Sterimol/B2: 4.6517
• Sterimol/B3: 6.81614
• Sterimol/B4: 6.95259
• Sterimol/L: 15.5441

Surface and Volume Properties

• Accessible surface: 609.834
• Positive charged surface: 381.161
• Negative charged surface: 228.673
• Volume: 335.375
• Hydrophobic surface: 422.464
• Hydrophilic surface: 187.37

Pharmacophoric Properties

• Hydrogen bond donors: 3
• 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: 0
• Oprea's lead like rule: 1