ASINEX-ZINC00905665

MMsINC code: MMs00214816

• Type: Neutral
• Formula: C₂₄H₂₈FN₃O₅S
• SMILES: S(=O)(=O)(N(C)C)c1ccc(cc1)C(=O)C=1C(N(CCCN(C)C)C(=O)C=1O)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/h6-13,21,30H,5,14-15H2,1-4H3/t21-/m1/s1

Potential Energy
Epot(MMFF94)=84.8468 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 489.568 g/mol
• logS: -4.1708
• SlogP: 2.7015
• Reactive groups: 1

Topological Properties

• Globularity: 0.120216
• Sterimol/B1: 4.11409
• Sterimol/B2: 4.73844
• Sterimol/B3: 6.01231
• Sterimol/B4: 6.29978
• Sterimol/L: 18.5796

Surface and Volume Properties

• Accessible surface: 760.093
• Positive charged surface: 512.058
• Negative charged surface: 248.035
• Volume: 444.875
• Hydrophobic surface: 593.789
• Hydrophilic surface: 166.304

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