MMsINC Database Search


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

MMsINC code: MMs00592642

Type: Neutral
Formula: C₁₇H₁₀F₃N₃S

SMILES:

s1cccc1C1=Nc2n(nc(c2)-c2ccccc2)C(=C1)C(F)(F)F

InChI:

InChI=1/C17H10F3N3S/c18-17(19,20)15-9-13(14-7-4-8-24-14)21-16-10-12(22-23(15)16)11-5-2-1-3-6-11/h1-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1624 kcal/mol

Physical Properties
Molecular Weight: 345.348 g/mol	logS: -6.25478	SlogP: 5.5691	Reactive groups: 0

Topological Properties
Globularity: 0.00457462	Sterimol/B1: 2.63517	Sterimol/B2: 2.64194	Sterimol/B3: 3.60193
Sterimol/B4: 6.42005	Sterimol/L: 17.655

Surface and Volume Properties
Accessible surface: 549.376	Positive charged surface: 198.967	Negative charged surface: 350.408	Volume: 288.75
Hydrophobic surface: 422.015	Hydrophilic surface: 127.361

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.