ASINEX-ZINC00905665

MMsINC code: MMs00214822

• Type: Ionized
• Formula: C₂₄H₂₉FN₃O₅S+
• SMILES: S(=O)(=O)(N(C)C)c1ccc(cc1)/C(/O)=C/1\C(N(CCC[NH+](C)C)C(=O)C\1=O)c1ccc(F)cc1
• InChI: InChI=1/C24H28FN3O5S/c1-26(2)14-5-15-28-21(16-6-10-18(25)11-7-16)20(23(30)24(28)31)22(29)17-8-12-19(13-9-17)34(32,33)27(3)4/h6-13,21,29H,5,14-15H2,1-4H3/p+1/b22-20+/t21-/m1/s1

Potential Energy
Epot(MMFF94)=61.7074 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 490.576 g/mol
• logS: -4.14641
• SlogP: 1.1278
• Reactive groups: 1

Topological Properties

• Globularity: 0.0603132
• Sterimol/B1: 3.01765
• Sterimol/B2: 3.85982
• Sterimol/B3: 4.87199
• Sterimol/B4: 8.14895
• Sterimol/L: 20.5439

Surface and Volume Properties

• Accessible surface: 751.628
• Positive charged surface: 520.364
• Negative charged surface: 231.264
• Volume: 450.125
• Hydrophobic surface: 530.117
• Hydrophilic surface: 221.511

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 1
• 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