MMsINC Database Search


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

MMsINC code: MMs01446436

Type: Neutral
Formula: C₁₆H₁₄ClF₃N₂S

SMILES:

Clc1cc(C(F)(F)F)c(NC(=S)Nc2cc(cc(c2)C)C)cc1

InChI:

InChI=1/C16H14ClF3N2S/c1-9-5-10(2)7-12(6-9)21-15(23)22-14-4-3-11(17)8-13(14)16(18,19)20/h3-8H,1-2H3,(H2,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.329 kcal/mol

Physical Properties
Molecular Weight: 358.815 g/mol	logS: -7.20737	SlogP: 6.09604	Reactive groups: 0

Topological Properties
Globularity: 0.108492	Sterimol/B1: 2.16402	Sterimol/B2: 3.10652	Sterimol/B3: 5.4586
Sterimol/B4: 6.60343	Sterimol/L: 16.1232

Surface and Volume Properties
Accessible surface: 561.962	Positive charged surface: 237.039	Negative charged surface: 324.923	Volume: 299.625
Hydrophobic surface: 401.908	Hydrophilic surface: 160.054

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.