ASINEX-ZINC00796780

MMsINC code: MMs00168043

• Type: Neutral
• Formula: C₁₉H₂₃N₃O₄S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NCc1cccnc1)c1ccc(OC)cc1
• InChI: InChI=1/C19H23N3O4S/c1-26-17-6-8-18(9-7-17)27(24,25)22-11-3-5-16(14-22)19(23)21-13-15-4-2-10-20-12-15/h2,4,6-10,12,16H,3,5,11,13-14H2,1H3,(H,21,23)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=49.3288 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 389.476 g/mol
• logS: -2.34001
• SlogP: 2.0737
• Reactive groups: 0

Topological Properties

• Globularity: 0.117245
• Sterimol/B1: 2.55324
• Sterimol/B2: 3.73069
• Sterimol/B3: 4.81985
• Sterimol/B4: 9.01614
• Sterimol/L: 16.505

Surface and Volume Properties

• Accessible surface: 646.033
• Positive charged surface: 448.155
• Negative charged surface: 197.878
• Volume: 357.5
• Hydrophobic surface: 519.29
• Hydrophilic surface: 126.743

Pharmacophoric Properties

• Hydrogen bond donors: 1
• Hydrogen bond acceptors: 5
• 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