ENAMINE-ZINC04950885

MMsINC code: MMs01569734

• Type: Neutral
• Formula: C₁₉H₂₆N₂O₅S
• SMILES: S(=O)(=O)(NCC(OCC(=O)NC1CCCCC1C)=O)\C=C\c1ccccc1
• InChI: InChI=1/C19H26N2O5S/c1-15-7-5-6-10-17(15)21-18(22)14-26-19(23)13-20-27(24,25)12-11-16-8-3-2-4-9-16/h2-4,8-9,11-12,15,17,20H,5-7,10,13-14H2,1H3,(H,21,22)/b12-11+/t15-,17+/m0/s1

Potential Energy
Epot(MMFF94)=48.269 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 394.492 g/mol
• logS: -3.69312
• SlogP: 1.8148
• Reactive groups: 1

Topological Properties

• Globularity: 0.0345622
• Sterimol/B1: 2.54429
• Sterimol/B2: 3.70834
• Sterimol/B3: 4.85137
• Sterimol/B4: 6.51797
• Sterimol/L: 20.5911

Surface and Volume Properties

• Accessible surface: 701.006
• Positive charged surface: 423.334
• Negative charged surface: 277.673
• Volume: 368.75
• Hydrophobic surface: 511.355
• Hydrophilic surface: 189.651

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