IFLAB-ZINC03027705

MMsINC code: MMs02004882

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₆S
• SMILES: S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NCC=C)c1cc(C)c(OC)cc1
• InChI: InChI=1/C18H25N3O6S/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/h4,6-7,11,16H,1,5,8-10,12H2,2-3H3,(H,19,22)(H,20,23)/t16-/m0/s1

Potential Energy
Epot(MMFF94)=104.162 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.479 g/mol
• logS: -2.72464
• SlogP: 0.15912
• Reactive groups: 0

Topological Properties

• Globularity: 0.118303
• Sterimol/B1: 2.32035
• Sterimol/B2: 2.63362
• Sterimol/B3: 6.07309
• Sterimol/B4: 9.14596
• Sterimol/L: 19.2065

Surface and Volume Properties

• Accessible surface: 667.795
• Positive charged surface: 462.475
• Negative charged surface: 205.319
• Volume: 370.5
• Hydrophobic surface: 491.632
• Hydrophilic surface: 176.163

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