IFLAB-ZINC04357404

MMsINC code: MMs02046792

• Type: Neutral
• Formula: C₁₈H₂₇N₃O₆S
• SMILES: S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCCC)c1cc(C)c(OC)cc1
• InChI: InChI=1/C18H27N3O6S/c1-4-8-19-17(22)18(23)20-12-16-21(9-5-10-27-16)28(24,25)14-6-7-15(26-3)13(2)11-14/h6-7,11,16H,4-5,8-10,12H2,1-3H3,(H,19,22)(H,20,23)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=112.343 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 413.495 g/mol
• logS: -2.75739
• SlogP: 0.38312
• Reactive groups: 0

Topological Properties

• Globularity: 0.103687
• Sterimol/B1: 3.38515
• Sterimol/B2: 3.55634
• Sterimol/B3: 5.26405
• Sterimol/B4: 9.05006
• Sterimol/L: 18.9993

Surface and Volume Properties

• Accessible surface: 678.13
• Positive charged surface: 494.206
• Negative charged surface: 183.924
• Volume: 374
• Hydrophobic surface: 531.91
• Hydrophilic surface: 146.22

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