ASINEX-ZINC04895787

MMsINC code: MMs00397933

• Type: Neutral
• Formula: C₁₉H₂₄N₂O₄S
• SMILES: S(=O)(CC(=O)Nc1ccc(cc1)C)CC(=O)NC(CCc1occc1)C
• InChI: InChI=1/C19H24N2O4S/c1-14-5-8-16(9-6-14)21-19(23)13-26(24)12-18(22)20-15(2)7-10-17-4-3-11-25-17/h3-6,8-9,11,15H,7,10,12-13H2,1-2H3,(H,20,22)(H,21,23)/t15-,26+/m0/s1

Potential Energy
Epot(MMFF94)=71.902 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 376.477 g/mol
• logS: -4.60403
• SlogP: 2.41269
• Reactive groups: 0

Topological Properties

• Globularity: 0.0365722
• Sterimol/B1: 2.80094
• Sterimol/B2: 4.54002
• Sterimol/B3: 5.03407
• Sterimol/B4: 5.2254
• Sterimol/L: 23.0176

Surface and Volume Properties

• Accessible surface: 698.574
• Positive charged surface: 434.039
• Negative charged surface: 264.535
• Volume: 359
• Hydrophobic surface: 561.929
• Hydrophilic surface: 136.645

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• 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