MMsINC Database Search


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MMsINC code: MMs02146674

Type: Neutral
Formula: C₁₇H₁₂F₃N₃S

SMILES:

S(Cc1ccc(cc1)C(F)(F)F)c1nc(ccn1)-c1cccnc1

InChI:

InChI=1/C17H12F3N3S/c18-17(19,20)14-5-3-12(4-6-14)11-24-16-22-9-7-15(23-16)13-2-1-8-21-10-13/h1-10H,11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.5771 kcal/mol

Physical Properties
Molecular Weight: 347.364 g/mol	logS: -5.87237	SlogP: 5.4276	Reactive groups: 0

Topological Properties
Globularity: 0.03361	Sterimol/B1: 2.56391	Sterimol/B2: 3.61584	Sterimol/B3: 3.61943
Sterimol/B4: 7.41767	Sterimol/L: 18.9075

Surface and Volume Properties
Accessible surface: 570.656	Positive charged surface: 295.709	Negative charged surface: 269.411	Volume: 299.125
Hydrophobic surface: 388.66	Hydrophilic surface: 181.996

Pharmacophoric Properties
Hydrogen bond donors: 0	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.