MMsINC Database Search


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MMsINC code: MMs00902768

Type: Neutral
Formula: C₂₃H₂₃FN₂O₃S

SMILES:

S(=O)(=O)(NCCc1ccccc1)c1cc(C(=O)NCCc2ccccc2)c(F)cc1

InChI:

InChI=1/C23H23FN2O3S/c24-22-12-11-20(30(28,29)26-16-14-19-9-5-2-6-10-19)17-21(22)23(27)25-15-13-18-7-3-1-4-8-18/h1-12,17,26H,13-16H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.9215 kcal/mol

Physical Properties
Molecular Weight: 426.512 g/mol	logS: -5.32271	SlogP: 3.31914	Reactive groups: 0

Topological Properties
Globularity: 0.0679385	Sterimol/B1: 3.25413	Sterimol/B2: 4.34323	Sterimol/B3: 5.0382
Sterimol/B4: 6.8074	Sterimol/L: 21.6879

Surface and Volume Properties
Accessible surface: 734.357	Positive charged surface: 394.808	Negative charged surface: 339.549	Volume: 397.125
Hydrophobic surface: 610.343	Hydrophilic surface: 124.014

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.