PUBCHEM-ZINC05160613

MMsINC code: MMs03216202

• Type: Neutral
• Formula: C₁₂H₁₁NO₇S₂
• SMILES: S(O)(=O)(=O)c1cc(NC(=O)C)cc2c1cccc2S(O)(=O)=O
• InChI: InChI=1/C12H11NO7S2/c1-7(14)13-8-5-10-9(12(6-8)22(18,19)20)3-2-4-11(10)21(15,16)17/h2-6H,1H3,(H,13,14)(H,15,16,17)(H,18,19,20)

Potential Energy
Epot(MMFF94)=56.3443 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 345.352 g/mol
• logS: -3.57235
• SlogP: 0.1602
• Reactive groups: 0

Topological Properties

• Globularity: 0.0381874
• Sterimol/B1: 2.76952
• Sterimol/B2: 3.09608
• Sterimol/B3: 3.2222
• Sterimol/B4: 7.8024
• Sterimol/L: 12.8828

Surface and Volume Properties

• Accessible surface: 499.196
• Positive charged surface: 213.188
• Negative charged surface: 276.061
• Volume: 255.5
• Hydrophobic surface: 225.687
• Hydrophilic surface: 273.509

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• 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