PHARMEK-ZINC01813296

MMsINC code: MMs02622388

• 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)=169.541 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: 0.112493
• Sterimol/B1: 2.4025
• Sterimol/B2: 4.14652
• Sterimol/B3: 4.94728
• Sterimol/B4: 5.74559
• Sterimol/L: 15.3785

Surface and Volume Properties

• Accessible surface: 539.589
• Positive charged surface: 267.735
• Negative charged surface: 236.64
• Volume: 305.75
• Hydrophobic surface: 315.492
• Hydrophilic surface: 224.097

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