MMsINC Database Search


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MMsINC code: MMs02165007

Type: Neutral
Formula: C₁₉H₁₂F₃N₃OS

SMILES:

s1c2c(ncnc2Nc2ccc(OC(F)(F)F)cc2)cc1-c1ccccc1

InChI:

InChI=1/C19H12F3N3OS/c20-19(21,22)26-14-8-6-13(7-9-14)25-18-17-15(23-11-24-18)10-16(27-17)12-4-2-1-3-5-12/h1-11H,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.8759 kcal/mol

Physical Properties
Molecular Weight: 387.385 g/mol	logS: -7.27306	SlogP: 6.4204	Reactive groups: 0

Topological Properties
Globularity: 0.0131884	Sterimol/B1: 3.06415	Sterimol/B2: 3.13624	Sterimol/B3: 3.5002
Sterimol/B4: 5.84068	Sterimol/L: 20.2732

Surface and Volume Properties
Accessible surface: 599.346	Positive charged surface: 272.94	Negative charged surface: 326.407	Volume: 322.5
Hydrophobic surface: 402.582	Hydrophilic surface: 196.764

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.