MMsINC Database Search


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MMsINC code: MMs02912285

Type: Neutral
Formula: C₁₉H₁₆F₃N₃O₃S

SMILES:

S(CC(=O)Nc1ccc(OC(F)(F)F)cc1)c1nccn1-c1ccc(OC)cc1

InChI:

InChI=1/C19H16F3N3O3S/c1-27-15-8-4-14(5-9-15)25-11-10-23-18(25)29-12-17(26)24-13-2-6-16(7-3-13)28-19(20,21)22/h2-11H,12H2,1H3,(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.453 kcal/mol

Physical Properties
Molecular Weight: 423.415 g/mol	logS: -6.56625	SlogP: 4.9302	Reactive groups: 0

Topological Properties
Globularity: 0.0251234	Sterimol/B1: 2.35752	Sterimol/B2: 2.77923	Sterimol/B3: 3.79171
Sterimol/B4: 10.5148	Sterimol/L: 19.0915

Surface and Volume Properties
Accessible surface: 677.684	Positive charged surface: 378.725	Negative charged surface: 298.959	Volume: 356
Hydrophobic surface: 452.814	Hydrophilic surface: 224.87

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.