MMsINC Database Search


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MMsINC code: MMs01443708

Type: Neutral
Formula: C₉H₄F₃N₂S-

SMILES:

[S-]c1nc(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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.7246 kcal/mol

Physical Properties
Molecular Weight: 229.205 g/mol	logS: -4.48583	SlogP: 2.8659	Reactive groups: 0

Topological Properties
Globularity: 0.0192924	Sterimol/B1: 2.34961	Sterimol/B2: 2.75745	Sterimol/B3: 4.16302
Sterimol/B4: 5.70492	Sterimol/L: 11.2996

Surface and Volume Properties
Accessible surface: 377.117	Positive charged surface: 107.179	Negative charged surface: 264.402	Volume: 173.25
Hydrophobic surface: 155.885	Hydrophilic surface: 221.232

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	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

MMs01443709
ENAMINE-ZINC03440427