MMsINC Database Search


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

MMsINC code: MMs02136790

Type: Neutral
Formula: C₁₅H₁₂ClF₃N₂S

SMILES:

Clc1cccc(C)c1NC(=S)Nc1cc(ccc1)C(F)(F)F

InChI:

InChI=1/C15H12ClF3N2S/c1-9-4-2-7-12(16)13(9)21-14(22)20-11-6-3-5-10(8-11)15(17,18)19/h2-8H,1H3,(H2,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.997 kcal/mol

Physical Properties
Molecular Weight: 344.788 g/mol	logS: -6.42	SlogP: 5.78762	Reactive groups: 0

Topological Properties
Globularity: 0.0892015	Sterimol/B1: 2.43752	Sterimol/B2: 3.19902	Sterimol/B3: 4.08192
Sterimol/B4: 6.63115	Sterimol/L: 15.5355

Surface and Volume Properties
Accessible surface: 531.205	Positive charged surface: 207.193	Negative charged surface: 324.012	Volume: 282.375
Hydrophobic surface: 362.231	Hydrophilic surface: 168.974

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.