NCID-ZINC01666893

MMsINC code: MMs02303031

• 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)=68.8419 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: 0.148142
• Sterimol/B1: 2.62529
• Sterimol/B2: 3.56103
• Sterimol/B3: 5.60645
• Sterimol/B4: 7.80303
• Sterimol/L: 16.5928

Surface and Volume Properties

• Accessible surface: 628.346
• Positive charged surface: 298.075
• Negative charged surface: 330.272
• Volume: 341.625
• Hydrophobic surface: 293.782
• Hydrophilic surface: 334.564

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