MMsINC Database Search


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MMsINC code: MMs02847248

Type: Neutral
Formula: C₂₃H₂₆FN₃O₃S

SMILES:

S(=O)(=O)(Nc1ccc(NC(=O)C(CF)(C)C)cc1)c1c2c(ccc1)c(N(C)C)ccc2

InChI:

InChI=1/C23H26FN3O3S/c1-23(2,15-24)22(28)25-16-11-13-17(14-12-16)26-31(29,30)21-10-6-7-18-19(21)8-5-9-20(18)27(3)4/h5-14,26H,15H2,1-4H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.628 kcal/mol

Physical Properties
Molecular Weight: 443.543 g/mol	logS: -5.66325	SlogP: 4.6408	Reactive groups: 1

Topological Properties
Globularity: 0.116113	Sterimol/B1: 3.78899	Sterimol/B2: 4.69536	Sterimol/B3: 5.94511
Sterimol/B4: 7.21922	Sterimol/L: 16.95

Surface and Volume Properties
Accessible surface: 697.62	Positive charged surface: 438.453	Negative charged surface: 252.954	Volume: 406.75
Hydrophobic surface: 539.361	Hydrophilic surface: 158.259

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.