SIAL-ZINC04523204

MMsINC code: MMs03916755

• Type: Neutral
• Formula: C₂₅H₂₈N₂O₆S₂
• SMILES: S(O)(=O)(=O)c1cc(S(O)(=O)=O)ccc1\C(=C\1/C=C(C)/C(=N\CC)/C=C/1)\c1cc(C)c(NCC)cc1
• InChI: InChI=1/C25H28N2O6S2/c1-5-26-22-11-7-18(13-16(22)3)25(19-8-12-23(27-6-2)17(4)14-19)21-10-9-20(34(28,29)30)15-24(21)35(31,32)33/h7-15,26H,5-6H2,1-4H3,(H,28,29,30)(H,31,32,33)/b25-19+,27-23+

Potential Energy
Epot(MMFF94)=131.68 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 516.639 g/mol
• logS: -5.96638
• SlogP: 3.38501
• Reactive groups: 0

Topological Properties

• Globularity: 0.143097
• Sterimol/B1: 4.05685
• Sterimol/B2: 4.99421
• Sterimol/B3: 5.53379
• Sterimol/B4: 10.6881
• Sterimol/L: 18.415

Surface and Volume Properties

• Accessible surface: 789.086
• Positive charged surface: 461.768
• Negative charged surface: 325.739
• Volume: 457.125
• Hydrophobic surface: 515.304
• Hydrophilic surface: 273.782

Pharmacophoric Properties

• Hydrogen bond donors: 7
• Hydrogen bond acceptors: 7
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 0

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 1
• Oprea's lead like rule: 0