NCID-ZINC01683646

MMsINC code: MMs02317270

• Type: Neutral
• Formula: C₁₂H₁₂N₂O₇S₂
• SMILES: S(O)(=O)(=O)c1cc2c(cc1S(O)(=O)=O)c(N)ccc2NC(=O)C
• InChI: InChI=1/C12H12N2O7S2/c1-6(15)14-10-3-2-9(13)7-4-11(22(16,17)18)12(5-8(7)10)23(19,20)21/h2-5H,13H2,1H3,(H,14,15)(H,16,17,18)(H,19,20,21)

Potential Energy
Epot(MMFF94)=59.0058 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 360.367 g/mol
• logS: -3.29323
• SlogP: -0.2576
• Reactive groups: 0

Topological Properties

• Globularity: 0.0359629
• Sterimol/B1: 2.80493
• Sterimol/B2: 3.38511
• Sterimol/B3: 4.36882
• Sterimol/B4: 7.60979
• Sterimol/L: 14.1806

Surface and Volume Properties

• Accessible surface: 511.268
• Positive charged surface: 242.021
• Negative charged surface: 257.57
• Volume: 264.875
• Hydrophobic surface: 211.118
• Hydrophilic surface: 300.15

Pharmacophoric Properties

• Hydrogen bond donors: 8
• 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