NIH-ZINC02938514

MMsINC code: MMs02524999

• Type: Neutral
• Formula: C₁₉H₂₄N₂O₅S
• SMILES: S(=O)(=O)(NC(CC(=O)NC1CCCC1)c1occc1)c1ccc(OC)cc1
• InChI: InChI=1/C19H24N2O5S/c1-25-15-8-10-16(11-9-15)27(23,24)21-17(18-7-4-12-26-18)13-19(22)20-14-5-2-3-6-14/h4,7-12,14,17,21H,2-3,5-6,13H2,1H3,(H,20,22)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=31.7057 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.476 g/mol
• logS: -3.80312
• SlogP: 2.8522
• Reactive groups: 0

Topological Properties

• Globularity: 0.0719759
• Sterimol/B1: 2.5025
• Sterimol/B2: 4.98006
• Sterimol/B3: 5.03298
• Sterimol/B4: 5.50346
• Sterimol/L: 18.8861

Surface and Volume Properties

• Accessible surface: 635.041
• Positive charged surface: 425.749
• Negative charged surface: 209.292
• Volume: 359.875
• Hydrophobic surface: 521.905
• Hydrophilic surface: 113.136

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 1

Drug- and Lead-like Properties

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