NCID-ZINC04523178

MMsINC code: MMs02389681

• Type: Neutral
• Formula: C₁₆H₂₃N₃O₈S
• SMILES: S(=O)(=O)(NC(=O)C)c1ccc(NC2OC(CO)C(O)C(O)C2NC(=O)C)cc1
• InChI: InChI=1/C16H23N3O8S/c1-8(21)17-13-15(24)14(23)12(7-20)27-16(13)18-10-3-5-11(6-4-10)28(25,26)19-9(2)22/h3-6,12-16,18,20,23-24H,7H2,1-2H3,(H,17,21)(H,19,22)/t12-,13+,14+,15-,16-/m0/s1

Potential Energy
Epot(MMFF94)=69.2127 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 417.439 g/mol
• logS: -1.3584
• SlogP: -2.133
• Reactive groups: 0

Topological Properties

• Globularity: 0.0953028
• Sterimol/B1: 2.13123
• Sterimol/B2: 2.26712
• Sterimol/B3: 5.85033
• Sterimol/B4: 8.40311
• Sterimol/L: 16.0893

Surface and Volume Properties

• Accessible surface: 649.628
• Positive charged surface: 409.927
• Negative charged surface: 239.701
• Volume: 351.625
• Hydrophobic surface: 377.536
• Hydrophilic surface: 272.092

Pharmacophoric Properties

• Hydrogen bond donors: 6
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 5

Drug- and Lead-like Properties

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