MMsINC Database Search


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MMsINC code: MMs02097458

Type: Neutral
Formula: C₁₃H₁₀F₃N₃O₂S

SMILES:

S(CC(OC)=O)c1nc(nc(c1)C(F)(F)F)-c1ncccc1

InChI:

InChI=1/C13H10F3N3O2S/c1-21-11(20)7-22-10-6-9(13(14,15)16)18-12(19-10)8-4-2-3-5-17-8/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.579 kcal/mol

Physical Properties
Molecular Weight: 329.302 g/mol	logS: -4.63436	SlogP: 3.134	Reactive groups: 1

Topological Properties
Globularity: 0.0149934	Sterimol/B1: 2.37527	Sterimol/B2: 2.81478	Sterimol/B3: 5.58933
Sterimol/B4: 6.85039	Sterimol/L: 14.5204

Surface and Volume Properties
Accessible surface: 537.806	Positive charged surface: 282.524	Negative charged surface: 255.282	Volume: 262.25
Hydrophobic surface: 304.888	Hydrophilic surface: 232.918

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.