IFLAB-ZINC03027730

MMsINC code: MMs02004887

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₆S
• SMILES: S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NC(C)C)c1cc(C)c(OC)cc1
• InChI: InChI=1/C18H27N3O6S/c1-12(2)20-18(23)17(22)19-11-16-21(8-5-9-27-16)28(24,25)14-6-7-15(26-4)13(3)10-14/h6-7,10,12,16H,5,8-9,11H2,1-4H3,(H,19,22)(H,20,23)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=88.251 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.495 g/mol
• logS: -2.88283
• SlogP: 0.38152
• Reactive groups: 0

Topological Properties

• Globularity: 0.103935
• Sterimol/B1: 3.39546
• Sterimol/B2: 4.10769
• Sterimol/B3: 4.80153
• Sterimol/B4: 9.28454
• Sterimol/L: 15.9367

Surface and Volume Properties

• Accessible surface: 660.287
• Positive charged surface: 466.695
• Negative charged surface: 193.592
• Volume: 372.625
• Hydrophobic surface: 478.258
• Hydrophilic surface: 182.029

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 6
• 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