IFLAB-ZINC03027734

MMsINC code: MMs02004889

• Type: Neutral
• Formula: C₁₈H₂₅N₃O₆S
• SMILES: S(=O)(=O)(N1CCCOC1CNC(=O)C(=O)NC1CC1)c1cc(C)c(OC)cc1
• InChI: InChI=1/C18H25N3O6S/c1-12-10-14(6-7-15(12)26-2)28(24,25)21-8-3-9-27-16(21)11-19-17(22)18(23)20-13-4-5-13/h6-7,10,13,16H,3-5,8-9,11H2,1-2H3,(H,19,22)(H,20,23)/t16-/m1/s1

Potential Energy
Epot(MMFF94)=116.681 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 411.479 g/mol
• logS: -2.78079
• SlogP: 0.13552
• Reactive groups: 0

Topological Properties

• Globularity: 0.13111
• Sterimol/B1: 2.19842
• Sterimol/B2: 3.50394
• Sterimol/B3: 6.46131
• Sterimol/B4: 8.61483
• Sterimol/L: 18.2421

Surface and Volume Properties

• Accessible surface: 667.929
• Positive charged surface: 473.462
• Negative charged surface: 194.467
• Volume: 366.5
• Hydrophobic surface: 505.972
• Hydrophilic surface: 161.957

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