ASINEX-ZINC04511580

MMsINC code: MMs00346162

• Type: Neutral
• Formula: C₁₉H₂₁N₃O₃S
• SMILES: S(=O)(=O)(N1CCCC1C(=O)NC(C#N)(C)C)c1cc2c(cc1)cccc2
• InChI: InChI=1/C19H21N3O3S/c1-19(2,13-20)21-18(23)17-8-5-11-22(17)26(24,25)16-10-9-14-6-3-4-7-15(14)12-16/h3-4,6-7,9-10,12,17H,5,8,11H2,1-2H3,(H,21,23)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=82.5912 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 371.461 g/mol
• logS: -4.93306
• SlogP: 2.41128
• Reactive groups: 0

Topological Properties

• Globularity: 0.0880904
• Sterimol/B1: 2.83952
• Sterimol/B2: 3.33918
• Sterimol/B3: 4.88061
• Sterimol/B4: 8.30485
• Sterimol/L: 16.3937

Surface and Volume Properties

• Accessible surface: 593.263
• Positive charged surface: 335.207
• Negative charged surface: 248.287
• Volume: 344.375
• Hydrophobic surface: 439.649
• Hydrophilic surface: 153.614

Pharmacophoric Properties

• Hydrogen bond donors: 1
• 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