NCID-ZINC01666891

MMsINC code: MMs02303027

• Type: Neutral
• Formula: C₁₅H₁₈N₂O₈S₃
• SMILES: S(=O)(=O)(N)c1ccc(NC(S(O)(=O)=O)CC(S(O)(=O)=O)c2ccccc2)cc1
• InChI: InChI=1/C15H18N2O8S3/c16-26(18,19)13-8-6-12(7-9-13)17-15(28(23,24)25)10-14(27(20,21)22)11-4-2-1-3-5-11/h1-9,14-15,17H,10H2,(H2,16,18,19)(H,20,21,22)(H,23,24,25)/t14-,15-/m0/s1

Potential Energy
Epot(MMFF94)=78.7705 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 450.513 g/mol
• logS: -3.29945
• SlogP: -0.0569
• Reactive groups: 0

Topological Properties

• Globularity: 0.0946653
• Sterimol/B1: 3.28705
• Sterimol/B2: 3.3017
• Sterimol/B3: 5.66755
• Sterimol/B4: 6.54106
• Sterimol/L: 17.7482

Surface and Volume Properties

• Accessible surface: 624.606
• Positive charged surface: 300.758
• Negative charged surface: 323.848
• Volume: 342.25
• Hydrophobic surface: 295.251
• Hydrophilic surface: 329.355

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

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