ASINEX-ZINC00787695

MMsINC code: MMs00164254

• Type: Ionized
• Formula: C₂₂H₁₇N₂O₆S-
• SMILES: S(=O)(=O)(Nc1ccc(cc1)C(=O)C)c1cc(ccc1)C(=O)Nc1ccccc1C(=O)[O-]
• InChI: InChI=1/C22H18N2O6S/c1-14(25)15-9-11-17(12-10-15)24-31(29,30)18-6-4-5-16(13-18)21(26)23-20-8-3-2-7-19(20)22(27)28/h2-13,24H,1H3,(H,23,26)(H,27,28)/p-1

Potential Energy
Epot(MMFF94)=56.3162 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 437.452 g/mol
• logS: -5.55883
• SlogP: 2.3058
• Reactive groups: 0

Topological Properties

• Globularity: 0.100923
• Sterimol/B1: 2.52883
• Sterimol/B2: 3.98925
• Sterimol/B3: 4.77572
• Sterimol/B4: 8.92419
• Sterimol/L: 18.6634

Surface and Volume Properties

• Accessible surface: 663.967
• Positive charged surface: 319.057
• Negative charged surface: 344.91
• Volume: 380.5
• Hydrophobic surface: 432.513
• Hydrophilic surface: 231.454

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 2
• 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