ASINEX-ZINC02023887

MMsINC code: MMs00260623

• Type: Neutral
• Formula: C₁₃H₁₆N₂O₅S₂
• SMILES: S(S(O)(=O)=O)CC(=O)NCCc1c2cc(OC)ccc2[nH]c1
• InChI: InChI=1/C13H16N2O5S2/c1-20-10-2-3-12-11(6-10)9(7-15-12)4-5-14-13(16)8-21-22(17,18)19/h2-3,6-7,15H,4-5,8H2,1H3,(H,14,16)(H,17,18,19)

Potential Energy
Epot(MMFF94)=26.8673 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 344.412 g/mol
• logS: -3.05711
• SlogP: 0.80547
• Reactive groups: 0

Topological Properties

• Globularity: 0.0595988
• Sterimol/B1: 2.5402
• Sterimol/B2: 3.83386
• Sterimol/B3: 4.02524
• Sterimol/B4: 7.6207
• Sterimol/L: 16.9385

Surface and Volume Properties

• Accessible surface: 574.222
• Positive charged surface: 338.753
• Negative charged surface: 229.91
• Volume: 288
• Hydrophobic surface: 319.422
• Hydrophilic surface: 254.8

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• 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