MMsINC Database Search


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

MMsINC code: MMs02474310

Type: Neutral
Formula: C₁₆H₁₂F₃N₅S₂

SMILES:

s1cccc1-c1nn(C(=S)N)c(C(F)(F)F)c1N=Nc1ccc(cc1)C

InChI:

InChI=1/C16H12F3N5S2/c1-9-4-6-10(7-5-9)21-22-13-12(11-3-2-8-26-11)23-24(15(20)25)14(13)16(17,18)19/h2-8H,1H3,(H2,20,25)/b22-21+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=133.04 kcal/mol

Physical Properties
Molecular Weight: 395.433 g/mol	logS: -6.69676	SlogP: 5.75742	Reactive groups: 0

Topological Properties
Globularity: 0.0144966	Sterimol/B1: 2.70078	Sterimol/B2: 3.18892	Sterimol/B3: 4.29521
Sterimol/B4: 7.78859	Sterimol/L: 16.4473

Surface and Volume Properties
Accessible surface: 573.1	Positive charged surface: 261.212	Negative charged surface: 311.888	Volume: 317.875
Hydrophobic surface: 360.817	Hydrophilic surface: 212.283

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.