PUBCHEM-ZINC04536183

MMsINC code: MMs03131127

• 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)=103.44 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: 0.268272
• Sterimol/B1: 3.1555
• Sterimol/B2: 5.36329
• Sterimol/B3: 5.48987
• Sterimol/B4: 8.96176
• Sterimol/L: 14.6152

Surface and Volume Properties

• Accessible surface: 631.451
• Positive charged surface: 378.6
• Negative charged surface: 252.851
• Volume: 348.25
• Hydrophobic surface: 204.886
• Hydrophilic surface: 426.565

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