PUBCHEM-ZINC04536193

MMsINC code: MMs03131131

• Type: Neutral
• Formula: C₁₄H₂₁NO₁₄S
• SMILES: S(OC1C(O)C=C(OC1OC(C(NC(=O)C)C=O)C(O)C(O)CO)C(O)=O)(O)(=O)=O
• InChI: InChI=1/C14H21NO14S/c1-5(18)15-6(3-16)11(10(21)8(20)4-17)28-14-12(29-30(24,25)26)7(19)2-9(27-14)13(22)23/h2-3,6-8,10-12,14,17,19-21H,4H2,1H3,(H,15,18)(H,22,23)(H,24,25,26)/t6-,7+,8+,10+,11+,12+,14+/m0/s1

Potential Energy
Epot(MMFF94)=84.3968 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 459.381 g/mol
• logS: -0.02825
• SlogP: -4.9027
• Reactive groups: 1

Topological Properties

• Globularity: 0.405032
• Sterimol/B1: 2.21043
• Sterimol/B2: 4.29558
• Sterimol/B3: 7.04675
• Sterimol/B4: 9.67373
• Sterimol/L: 13.3025

Surface and Volume Properties

• Accessible surface: 634.526
• Positive charged surface: 378.666
• Negative charged surface: 255.86
• Volume: 348.5
• Hydrophobic surface: 201.416
• Hydrophilic surface: 433.11

Pharmacophoric Properties

• Hydrogen bond donors: 10
• Hydrogen bond acceptors: 14
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 0
• Violations of Lipinski's rule: 2
• Oprea's lead like rule: 0