IBS-ZINC01152314

MMsINC code: MMs01761702

• 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)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/h5-6,8-13,21,29H,7,14-15H2,1-4H3/p+1/b22-20+/t21-/m0/s1

Potential Energy
Epot(MMFF94)=58.1425 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: 0.0645723
• Sterimol/B1: 2.01938
• Sterimol/B2: 3.28732
• Sterimol/B3: 5.45445
• Sterimol/B4: 10.4651
• Sterimol/L: 20.0136

Surface and Volume Properties

• Accessible surface: 767.507
• Positive charged surface: 525.019
• Negative charged surface: 242.488
• Volume: 453.625
• Hydrophobic surface: 539.814
• Hydrophilic surface: 227.693

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