MMsINC Database Search


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MMsINC code: MMs00210781

Type: Neutral
Formula: C₂₁H₁₈F₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1cc(ccc1)C(F)(F)F)c1ccccc1

InChI:

InChI=1/C21H18F3N3O3S/c22-21(23,24)17-5-4-6-18(13-17)27(31(29,30)19-7-2-1-3-8-19)15-20(28)26-14-16-9-11-25-12-10-16/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)=108.033 kcal/mol

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

Topological Properties
Globularity: 0.0640444	Sterimol/B1: 2.25206	Sterimol/B2: 2.80471	Sterimol/B3: 5.26128
Sterimol/B4: 10.7227	Sterimol/L: 16.8905

Surface and Volume Properties
Accessible surface: 670.605	Positive charged surface: 336.924	Negative charged surface: 333.681	Volume: 378.125
Hydrophobic surface: 465.26	Hydrophilic surface: 205.345

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.