MMsINC Database Search


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MMsINC code: MMs02760699

Type: Tautomer
Formula: C₁₉H₁₈F₃N₃O₂S

SMILES:

S(=O)(=O)(c1c(C)c(n(Cc2ccc(cc2)C(F)(F)F)c1N)C)c1ncccc1

InChI:

InChI=1/C19H18F3N3O2S/c1-12-13(2)25(11-14-6-8-15(9-7-14)19(20,21)22)18(23)17(12)28(26,27)16-5-3-4-10-24-16/h3-10H,11,23H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.738 kcal/mol

Physical Properties
Molecular Weight: 409.432 g/mol	logS: -4.07023	SlogP: 4.55994	Reactive groups: 0

Topological Properties
Globularity: 0.0890838	Sterimol/B1: 2.44936	Sterimol/B2: 3.39482	Sterimol/B3: 5.10457
Sterimol/B4: 6.90199	Sterimol/L: 17.6192

Surface and Volume Properties
Accessible surface: 602.03	Positive charged surface: 286.858	Negative charged surface: 315.172	Volume: 347
Hydrophobic surface: 393.955	Hydrophilic surface: 208.075

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02760695
PUBCHEM-ZINC01047510