MMsINC Database Search


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MMsINC code: MMs01443709

Type: Tautomer
Formula: C₉H₅F₃N₂S

SMILES:

Sc1nc(nc2c1cccc2)C(F)(F)F

InChI:

InChI=1/C9H5F3N2S/c10-9(11,12)8-13-6-4-2-1-3-5(6)7(15)14-8/h1-4H,(H,13,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7233 kcal/mol

Physical Properties
Molecular Weight: 230.213 g/mol	logS: -4.35203	SlogP: 3.2488	Reactive groups: 0

Topological Properties
Globularity: 0.0335937	Sterimol/B1: 2.57107	Sterimol/B2: 2.67167	Sterimol/B3: 4.25074
Sterimol/B4: 5.47509	Sterimol/L: 11.1598

Surface and Volume Properties
Accessible surface: 381.016	Positive charged surface: 132.373	Negative charged surface: 243.108	Volume: 175
Hydrophobic surface: 181.433	Hydrophilic surface: 199.583

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01443708
ENAMINE-ZINC03440427