MMsINC Database Search


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MMsINC code: MMs00134325

Type: Neutral
Formula: C₁₃H₁₂F₃N₅OS

SMILES:

S(CC(=O)Nc1ccccc1C(F)(F)F)c1nc(N)cc(n1)N

InChI:

InChI=1/C13H12F3N5OS/c14-13(15,16)7-3-1-2-4-8(7)19-11(22)6-23-12-20-9(17)5-10(18)21-12/h1-5H,6H2,(H,19,22)(H4,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.0775 kcal/mol

Physical Properties
Molecular Weight: 343.333 g/mol	logS: -5.02814	SlogP: 2.7021	Reactive groups: 0

Topological Properties
Globularity: 0.0141069	Sterimol/B1: 2.3869	Sterimol/B2: 3.3132	Sterimol/B3: 3.3958
Sterimol/B4: 5.46554	Sterimol/L: 17.1903

Surface and Volume Properties
Accessible surface: 547.671	Positive charged surface: 282.061	Negative charged surface: 265.61	Volume: 275.125
Hydrophobic surface: 208.171	Hydrophilic surface: 339.5

Pharmacophoric Properties
Hydrogen bond donors: 3	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

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Ions/Tautomers related molecules: no related molecules available.