MAYBRIDGE-ZINC04324936

MMsINC code: MMs02167042

• Type: Neutral
• Formula: C₁₇H₂₃NO₆S
• SMILES: S(=O)(=O)(CC)c1cc(NC(=O)CC2(CCCC2)CC(O)=O)c(O)cc1
• InChI: InChI=1/C17H23NO6S/c1-2-25(23,24)12-5-6-14(19)13(9-12)18-15(20)10-17(11-16(21)22)7-3-4-8-17/h5-6,9,19H,2-4,7-8,10-11H2,1H3,(H,18,20)(H,21,22)

Potential Energy
Epot(MMFF94)=83.0344 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 369.438 g/mol
• logS: -3.61321
• SlogP: 2.5495
• Reactive groups: 0

Topological Properties

• Globularity: 0.125258
• Sterimol/B1: 2.37463
• Sterimol/B2: 3.96738
• Sterimol/B3: 4.78591
• Sterimol/B4: 8.55159
• Sterimol/L: 15.4788

Surface and Volume Properties

• Accessible surface: 606.222
• Positive charged surface: 383.39
• Negative charged surface: 222.831
• Volume: 329.25
• Hydrophobic surface: 377.626
• Hydrophilic surface: 228.596

Pharmacophoric Properties

• Hydrogen bond donors: 4
• Hydrogen bond acceptors: 6
• 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