MMsINC Database Search


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

MMsINC code: MMs01380342

Type: Neutral
Formula: C₁₃H₁₂FNOS

SMILES:

s1cccc1C(=O)NC(C)c1ccc(F)cc1

InChI:

InChI=1/C13H12FNOS/c1-9(10-4-6-11(14)7-5-10)15-13(16)12-3-2-8-17-12/h2-9H,1H3,(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.3094 kcal/mol

Physical Properties
Molecular Weight: 249.309 g/mol	logS: -3.72777	SlogP: 3.4737	Reactive groups: 0

Topological Properties
Globularity: 0.0791693	Sterimol/B1: 2.13111	Sterimol/B2: 2.34116	Sterimol/B3: 4.54303
Sterimol/B4: 6.12672	Sterimol/L: 14.3422

Surface and Volume Properties
Accessible surface: 465.201	Positive charged surface: 211.16	Negative charged surface: 254.041	Volume: 228.875
Hydrophobic surface: 409.606	Hydrophilic surface: 55.595

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