NCID-ZINC01649356

MMsINC code: MMs02289382

• Type: Neutral
• Formula: C₁₂H₁₂N₂O₁₀S₃
• SMILES: S(O)(=O)(=O)c1c2c(cc(S(O)(=O)=O)c1)c(S(O)(=O)=O)ccc2NC(=O)CN
• InChI: InChI=1/C12H12N2O10S3/c13-5-11(15)14-8-1-2-9(26(19,20)21)7-3-6(25(16,17)18)4-10(12(7)8)27(22,23)24/h1-4H,5,13H2,(H,14,15)(H,16,17,18)(H,19,20,21)(H,22,23,24)

Potential Energy
Epot(MMFF94)=107.46 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 440.43 g/mol
• logS: -3.30642
• SlogP: -2.22
• Reactive groups: 0

Topological Properties

• Globularity: 0.0505718
• Sterimol/B1: 3.39091
• Sterimol/B2: 3.65169
• Sterimol/B3: 3.87153
• Sterimol/B4: 7.69962
• Sterimol/L: 14.6068

Surface and Volume Properties

• Accessible surface: 555.068
• Positive charged surface: 239.706
• Negative charged surface: 304.981
• Volume: 297.25
• Hydrophobic surface: 147.514
• Hydrophilic surface: 407.554

Pharmacophoric Properties

• Hydrogen bond donors: 11
• Hydrogen bond acceptors: 11
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

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