NIH-ZINC02938658

MMsINC code: MMs02525029

• Type: Neutral
• Formula: C₁₉H₂₄N₂O₅S
• SMILES: S(=O)(=O)(NC(CC(=O)NCC1OCCC1)c1occc1)c1ccc(cc1)C
• InChI: InChI=1/C19H24N2O5S/c1-14-6-8-16(9-7-14)27(23,24)21-17(18-5-3-11-26-18)12-19(22)20-13-15-4-2-10-25-15/h3,5-9,11,15,17,21H,2,4,10,12-13H2,1H3,(H,20,22)/t15-,17-/m1/s1

Potential Energy
Epot(MMFF94)=30.7627 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 392.476 g/mol
• logS: -3.96576
• SlogP: 2.38842
• Reactive groups: 0

Topological Properties

• Globularity: 0.124601
• Sterimol/B1: 2.50482
• Sterimol/B2: 2.71482
• Sterimol/B3: 5.8033
• Sterimol/B4: 10.3419
• Sterimol/L: 15.8337

Surface and Volume Properties

• Accessible surface: 654.229
• Positive charged surface: 421.376
• Negative charged surface: 232.853
• Volume: 360.625
• Hydrophobic surface: 542.106
• Hydrophilic surface: 112.123

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• 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