PUBCHEM-ZINC04413976

MMsINC code: MMs03120006

• Type: Neutral
• Formula: C₂₀H₂₅N₃O₅S
• SMILES: S(=O)(=O)(N1CC(CCC1)C(=O)NCc1cccnc1)c1cc(OC)ccc1OC
• InChI: InChI=1/C20H25N3O5S/c1-27-17-7-8-18(28-2)19(11-17)29(25,26)23-10-4-6-16(14-23)20(24)22-13-15-5-3-9-21-12-15/h3,5,7-9,11-12,16H,4,6,10,13-14H2,1-2H3,(H,22,24)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=60.7106 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 419.502 g/mol
• logS: -2.39039
• SlogP: 2.0823
• Reactive groups: 0

Topological Properties

• Globularity: 0.0474839
• Sterimol/B1: 2.53524
• Sterimol/B2: 3.33361
• Sterimol/B3: 4.84682
• Sterimol/B4: 8.84012
• Sterimol/L: 20.1868

Surface and Volume Properties

• Accessible surface: 688.732
• Positive charged surface: 496.862
• Negative charged surface: 191.87
• Volume: 381
• Hydrophobic surface: 567.077
• Hydrophilic surface: 121.655

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