NCID-ZINC01621007

MMsINC code: MMs02268966

• Type: Neutral
• Formula: C₁₂H₁₁NO₈S₂
• SMILES: S(O)(=O)(=O)c1cc(NC(=O)C)c2c(c1)cc(S(O)(=O)=O)cc2O
• InChI: InChI=1/C12H11NO8S2/c1-6(14)13-10-4-8(22(16,17)18)2-7-3-9(23(19,20)21)5-11(15)12(7)10/h2-5,15H,1H3,(H,13,14)(H,16,17,18)(H,19,20,21)

Potential Energy
Epot(MMFF94)=44.9132 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 361.351 g/mol
• logS: -3.2104
• SlogP: -0.1342
• Reactive groups: 0

Topological Properties

• Globularity: 0.0427419
• Sterimol/B1: 2.1383
• Sterimol/B2: 2.82281
• Sterimol/B3: 3.08909
• Sterimol/B4: 9.30811
• Sterimol/L: 13.8147

Surface and Volume Properties

• Accessible surface: 513.93
• Positive charged surface: 222.077
• Negative charged surface: 282.18
• Volume: 261.875
• Hydrophobic surface: 203.992
• Hydrophilic surface: 309.938

Pharmacophoric Properties

• Hydrogen bond donors: 8
• Hydrogen bond acceptors: 8
• 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: 0
• Oprea's lead like rule: 1