MMsINC Database Search


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

MMsINC code: MMs03783333

Type: Neutral
Formula: C₁₂H₉ClF₃N₃S

SMILES:

Clc1nc(SCc2cc(ccc2)C(F)(F)F)nc(N)c1

InChI:

InChI=1/C12H9ClF3N3S/c13-9-5-10(17)19-11(18-9)20-6-7-2-1-3-8(4-7)12(14,15)16/h1-5H,6H2,(H2,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.0135 kcal/mol

Physical Properties
Molecular Weight: 319.738 g/mol	logS: -5.81302	SlogP: 4.6012	Reactive groups: 0

Topological Properties
Globularity: 0.0776282	Sterimol/B1: 2.40756	Sterimol/B2: 3.10068	Sterimol/B3: 5.80582
Sterimol/B4: 5.81003	Sterimol/L: 15.3808

Surface and Volume Properties
Accessible surface: 513.369	Positive charged surface: 200.86	Negative charged surface: 312.51	Volume: 248.875
Hydrophobic surface: 257.378	Hydrophilic surface: 255.991

Pharmacophoric Properties
Hydrogen bond donors: 1	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.