MMsINC Database Search


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

MMsINC code: MMs01589476

Type: Neutral
Formula: C₁₃H₁₂ClFN₂O₂S

SMILES:

Clc1ncc(S(=O)(=O)NC(C)c2ccc(F)cc2)cc1

InChI:

InChI=1/C13H12ClFN2O2S/c1-9(10-2-4-11(15)5-3-10)17-20(18,19)12-6-7-13(14)16-8-12/h2-9,17H,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.991 kcal/mol

Physical Properties
Molecular Weight: 314.768 g/mol	logS: -3.40036	SlogP: 3.0091	Reactive groups: 0

Topological Properties
Globularity: 0.101513	Sterimol/B1: 2.27976	Sterimol/B2: 2.9836	Sterimol/B3: 4.74652
Sterimol/B4: 5.71293	Sterimol/L: 15.7447

Surface and Volume Properties
Accessible surface: 495.138	Positive charged surface: 199.769	Negative charged surface: 295.369	Volume: 258.375
Hydrophobic surface: 381.623	Hydrophilic surface: 113.515

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.