MMsINC Database Search


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MMsINC code: MMs00141025

Type: Neutral
Formula: C₁₂H₁₁F₃N₄S

SMILES:

S(Cc1ccccc1C(F)(F)F)c1nc(N)cc(n1)N

InChI:

InChI=1/C12H11F3N4S/c13-12(14,15)8-4-2-1-3-7(8)6-20-11-18-9(16)5-10(17)19-11/h1-5H,6H2,(H4,16,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.5123 kcal/mol

Physical Properties
Molecular Weight: 300.308 g/mol	logS: -4.79961	SlogP: 3.53	Reactive groups: 0

Topological Properties
Globularity: 0.121203	Sterimol/B1: 2.38733	Sterimol/B2: 3.53995	Sterimol/B3: 4.99799
Sterimol/B4: 6.08687	Sterimol/L: 14.8059

Surface and Volume Properties
Accessible surface: 490.251	Positive charged surface: 252.344	Negative charged surface: 237.907	Volume: 244.25
Hydrophobic surface: 195.208	Hydrophilic surface: 295.043

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.