MMsINC Database Search


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MMsINC code: MMs01085279

Type: Neutral
Formula: C₁₂H₁₂F₃N₃OS

SMILES:

S1C(CN=C1NC(=O)Nc1cc(ccc1)C(F)(F)F)C

InChI:

InChI=1/C12H12F3N3OS/c1-7-6-16-11(20-7)18-10(19)17-9-4-2-3-8(5-9)12(13,14)15/h2-5,7H,6H2,1H3,(H2,16,17,18,19)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5213 kcal/mol

Physical Properties
Molecular Weight: 303.308 g/mol	logS: -4.49071	SlogP: 3.6297	Reactive groups: 0

Topological Properties
Globularity: 0.0295893	Sterimol/B1: 2.41911	Sterimol/B2: 3.79406	Sterimol/B3: 3.94691
Sterimol/B4: 4.37872	Sterimol/L: 16.5819

Surface and Volume Properties
Accessible surface: 502.7	Positive charged surface: 259.631	Negative charged surface: 243.069	Volume: 246.125
Hydrophobic surface: 251.979	Hydrophilic surface: 250.721

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.