MMsINC Database Search


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MMsINC code: MMs02760590

Type: Neutral
Formula: C₂₂H₂₁F₃N₂O₃S

SMILES:

S(=O)(=O)(Nc1cccnc1Oc1ccc(cc1)C(C)(C)C)c1ccccc1C(F)(F)F

InChI:

InChI=1/C22H21F3N2O3S/c1-21(2,3)15-10-12-16(13-11-15)30-20-18(8-6-14-26-20)27-31(28,29)19-9-5-4-7-17(19)22(23,24)25/h4-14,27H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.737 kcal/mol

Physical Properties
Molecular Weight: 450.481 g/mol	logS: -6.95868	SlogP: 6.3025	Reactive groups: 0

Topological Properties
Globularity: 0.104476	Sterimol/B1: 3.56839	Sterimol/B2: 4.72378	Sterimol/B3: 5.40088
Sterimol/B4: 5.73896	Sterimol/L: 16.3837

Surface and Volume Properties
Accessible surface: 653.206	Positive charged surface: 357.531	Negative charged surface: 295.674	Volume: 383.875
Hydrophobic surface: 470.641	Hydrophilic surface: 182.565

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

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Ions/Tautomers related molecules: no related molecules available.