NCID-ZINC01655044

MMsINC code: MMs02293668

• Type: Neutral
• Formula: C₁₂H₁₆N₂O₆S
• SMILES: S(=O)(=O)(NC(=O)NC(C(O)C)C(O)=O)c1ccc(cc1)C
• InChI: InChI=1/C12H16N2O6S/c1-7-3-5-9(6-4-7)21(19,20)14-12(18)13-10(8(2)15)11(16)17/h3-6,8,10,15H,1-2H3,(H,16,17)(H2,13,14,18)/t8-,10-/m1/s1

Potential Energy
Epot(MMFF94)=-3.2044 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 316.334 g/mol
• logS: -2.24571
• SlogP: -0.18308
• Reactive groups: 0

Topological Properties

• Globularity: 0.104018
• Sterimol/B1: 2.33896
• Sterimol/B2: 3.34382
• Sterimol/B3: 3.75738
• Sterimol/B4: 7.59062
• Sterimol/L: 14.0638

Surface and Volume Properties

• Accessible surface: 525.392
• Positive charged surface: 293.859
• Negative charged surface: 231.534
• Volume: 265
• Hydrophobic surface: 280.446
• Hydrophilic surface: 244.946

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1