MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02169170

Type: Neutral
Formula: C₁₆H₁₂F₃N₃S

SMILES:

S(c1c[nH]nc1-c1ccc(cc1)C)c1ncc(cc1)C(F)(F)F

InChI:

InChI=1/C16H12F3N3S/c1-10-2-4-11(5-3-10)15-13(9-21-22-15)23-14-7-6-12(8-20-14)16(17,18)19/h2-9H,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.303 kcal/mol

Physical Properties
Molecular Weight: 335.353 g/mol	logS: -5.64495	SlogP: 5.26162	Reactive groups: 0

Topological Properties
Globularity: 0.0213797	Sterimol/B1: 2.52042	Sterimol/B2: 2.82614	Sterimol/B3: 3.06815
Sterimol/B4: 6.83551	Sterimol/L: 16.7947

Surface and Volume Properties
Accessible surface: 540.114	Positive charged surface: 255.513	Negative charged surface: 284.601	Volume: 283.75
Hydrophobic surface: 340.54	Hydrophilic surface: 199.574

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.