MMsINC Database Search


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

MMsINC code: MMs00753746

Type: Neutral
Formula: C₁₅H₁₁FN₂OS

SMILES:

S(CC(=O)Nc1ccccc1C#N)c1ccc(F)cc1

InChI:

InChI=1/C15H11FN2OS/c16-12-5-7-13(8-6-12)20-10-15(19)18-14-4-2-1-3-11(14)9-17/h1-8H,10H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.8811 kcal/mol

Physical Properties
Molecular Weight: 286.33 g/mol	logS: -5.04862	SlogP: 3.42818	Reactive groups: 0

Topological Properties
Globularity: 0.00969723	Sterimol/B1: 2.43674	Sterimol/B2: 2.65931	Sterimol/B3: 3.41967
Sterimol/B4: 6.1727	Sterimol/L: 16.8737

Surface and Volume Properties
Accessible surface: 515.425	Positive charged surface: 247.636	Negative charged surface: 267.789	Volume: 258
Hydrophobic surface: 375.476	Hydrophilic surface: 139.949

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