IBS-ZINC01152314

MMsINC code: MMs01761697

• 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)c1ccccc1F
• InChI: InChI=1/C24H28FN3O5S/c1-26(2)14-7-15-28-21(18-8-5-6-9-19(18)25)20(23(30)24(28)31)22(29)16-10-12-17(13-11-16)34(32,33)27(3)4/h5-6,8-13,21,30H,7,14-15H2,1-4H3/t21-/m0/s1

Potential Energy
Epot(MMFF94)=76.4964 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: 0.127083
• Sterimol/B1: 2.53856
• Sterimol/B2: 5.08436
• Sterimol/B3: 5.4355
• Sterimol/B4: 11.0482
• Sterimol/L: 17.9889

Surface and Volume Properties

• Accessible surface: 761.131
• Positive charged surface: 514.842
• Negative charged surface: 246.289
• Volume: 443.75
• Hydrophobic surface: 593.647
• Hydrophilic surface: 167.484

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