PUBCHEM-ZINC04759852

MMsINC code: MMs03166860

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₄S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NCc1cccnc1)c1cc(C)c(OC)cc1
• InChI: InChI=1/C20H25N3O4S/c1-15-11-18(7-8-19(15)27-2)28(25,26)23-10-4-6-17(14-23)20(24)22-13-16-5-3-9-21-12-16/h3,5,7-9,11-12,17H,4,6,10,13-14H2,1-2H3,(H,22,24)/t17-/m0/s1

Potential Energy
Epot(MMFF94)=53.4652 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 403.503 g/mol
• logS: -2.50048
• SlogP: 2.38212
• Reactive groups: 0

Topological Properties

• Globularity: 0.0464431
• Sterimol/B1: 1.99632
• Sterimol/B2: 4.0869
• Sterimol/B3: 4.30907
• Sterimol/B4: 8.19192
• Sterimol/L: 21.2927

Surface and Volume Properties

• Accessible surface: 681.763
• Positive charged surface: 477.265
• Negative charged surface: 204.498
• Volume: 374.625
• Hydrophobic surface: 566.721
• Hydrophilic surface: 115.042

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