MMsINC Database Search


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MMsINC code: MMs02721341

Type: Neutral
Formula: C₂₁H₁₈F₃N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cccnc1)c1cc(ccc1)C(F)(F)F)c1ccc(cc1)C

InChI:

InChI=1/C21H18F3N3O3S/c1-15-7-9-19(10-8-15)31(29,30)27(14-20(28)26-17-5-3-11-25-13-17)18-6-2-4-16(12-18)21(22,23)24/h2-13H,14H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.34 kcal/mol

Physical Properties
Molecular Weight: 449.453 g/mol	logS: -5.39106	SlogP: 4.55432	Reactive groups: 0

Topological Properties
Globularity: 0.08677	Sterimol/B1: 2.95762	Sterimol/B2: 2.99844	Sterimol/B3: 5.18165
Sterimol/B4: 8.92645	Sterimol/L: 17.7852

Surface and Volume Properties
Accessible surface: 667.143	Positive charged surface: 331.896	Negative charged surface: 335.247	Volume: 377.25
Hydrophobic surface: 468.186	Hydrophilic surface: 198.957

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.