MMsINC Database Search


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MMsINC code: MMs03549537

Type: Neutral
Formula: C₂₁H₁₈F₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1cccnc1)c1cc(ccc1)C(F)(F)F)c1ccccc1

InChI:

InChI=1/C21H18F3N3O3S/c22-21(23,24)17-7-4-8-18(12-17)27(31(29,30)19-9-2-1-3-10-19)15-20(28)26-14-16-6-5-11-25-13-16/h1-13H,14-15H2,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.494 kcal/mol

Physical Properties
Molecular Weight: 449.453 g/mol	logS: -4.86118	SlogP: 4.19	Reactive groups: 0

Topological Properties
Globularity: 0.0609756	Sterimol/B1: 2.28753	Sterimol/B2: 2.75035	Sterimol/B3: 5.21834
Sterimol/B4: 10.8641	Sterimol/L: 17.3803

Surface and Volume Properties
Accessible surface: 668.701	Positive charged surface: 330.052	Negative charged surface: 338.649	Volume: 377.375
Hydrophobic surface: 463.977	Hydrophilic surface: 204.724

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.