MMsINC Database Search


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

MMsINC code: MMs02152193

Type: Neutral
Formula: C₁₆H₁₀ClF₃N₂O₂S

SMILES:

Clc1ccc(S(=O)(=O)\C(=C\Nc2cc(ccc2)C(F)(F)F)\C#N)cc1

InChI:

InChI=1/C16H10ClF3N2O2S/c17-12-4-6-14(7-5-12)25(23,24)15(9-21)10-22-13-3-1-2-11(8-13)16(18,19)20/h1-8,10,22H/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0484 kcal/mol

Physical Properties
Molecular Weight: 386.781 g/mol	logS: -5.6227	SlogP: 4.92108	Reactive groups: 0

Topological Properties
Globularity: 0.0806282	Sterimol/B1: 2.51036	Sterimol/B2: 4.05477	Sterimol/B3: 5.26806
Sterimol/B4: 7.0131	Sterimol/L: 17.3228

Surface and Volume Properties
Accessible surface: 581.488	Positive charged surface: 170.099	Negative charged surface: 411.389	Volume: 302.25
Hydrophobic surface: 350.877	Hydrophilic surface: 230.611

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.