PHARMEK-ZINC01813294

MMsINC code: MMs02622386

• Type: Neutral
• Formula: C₁₆H₁₈N₂O₆S
• SMILES: S1(=O)(=O)C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)Cc1ccccc1
• InChI: InChI=1/C16H18N2O6S/c1-16(2)12(15(21)22)18-13(20)11(14(18)25(16,23)24)17-10(19)8-9-6-4-3-5-7-9/h3-7,11-12,14H,8H2,1-2H3,(H,17,19)(H,21,22)/t11-,12+,14-/m0/s1

Potential Energy
Epot(MMFF94)=137.365 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 366.394 g/mol
• logS: -2.5989
• SlogP: -0.45763
• Reactive groups: 0

Topological Properties

• Globularity: 0.07952
• Sterimol/B1: 2.84144
• Sterimol/B2: 2.93332
• Sterimol/B3: 4.61075
• Sterimol/B4: 6.58738
• Sterimol/L: 16.5595

Surface and Volume Properties

• Accessible surface: 558.697
• Positive charged surface: 274.429
• Negative charged surface: 251.091
• Volume: 309.125
• Hydrophobic surface: 328.548
• Hydrophilic surface: 230.149

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 6
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 3

Drug- and Lead-like Properties

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