MMsINC Database Search


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

MMsINC code: MMs02711892

Type: Neutral
Formula: C₁₄H₁₂F₃N₃S

SMILES:

S=C(Nc1ccccc1C(F)(F)F)NCc1cccnc1

InChI:

InChI=1/C14H12F3N3S/c15-14(16,17)11-5-1-2-6-12(11)20-13(21)19-9-10-4-3-7-18-8-10/h1-8H,9H2,(H2,19,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.4353 kcal/mol

Physical Properties
Molecular Weight: 311.331 g/mol	logS: -4.21114	SlogP: 4.1649	Reactive groups: 0

Topological Properties
Globularity: 0.0467874	Sterimol/B1: 3.237	Sterimol/B2: 3.49525	Sterimol/B3: 3.81612
Sterimol/B4: 5.4531	Sterimol/L: 16.0429

Surface and Volume Properties
Accessible surface: 512.575	Positive charged surface: 259.874	Negative charged surface: 252.701	Volume: 261.875
Hydrophobic surface: 323.899	Hydrophilic surface: 188.676

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules: no related molecules available.