ASINEX-ZINC00810314

MMsINC code: MMs00175011

• Type: Neutral
• Formula: C₁₉H₂₅N₃O₃S
• SMILES: S(=O)(=O)(NC(C)(C)C)c1ccc(cc1)CCC(=O)NCc1ncccc1
• InChI: InChI=1/C19H25N3O3S/c1-19(2,3)22-26(24,25)17-10-7-15(8-11-17)9-12-18(23)21-14-16-6-4-5-13-20-16/h4-8,10-11,13,22H,9,12,14H2,1-3H3,(H,21,23)

Potential Energy
Epot(MMFF94)=51.7178 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 375.493 g/mol
• logS: -2.95669
• SlogP: 2.67377
• Reactive groups: 0

Topological Properties

• Globularity: 0.0467646
• Sterimol/B1: 2.38911
• Sterimol/B2: 3.7777
• Sterimol/B3: 5.12364
• Sterimol/B4: 5.30396
• Sterimol/L: 20.7593

Surface and Volume Properties

• Accessible surface: 656.503
• Positive charged surface: 421.035
• Negative charged surface: 235.468
• Volume: 357
• Hydrophobic surface: 472.682
• Hydrophilic surface: 183.821

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 4
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1