MMsINC Database Search


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

MMsINC code: MMs00891503

Type: Neutral
Formula: C₂₁H₁₉FN₂OS

SMILES:

S(Cc1ccccc1F)c1ncccc1C(=O)NCCc1ccccc1

InChI:

InChI=1/C21H19FN2OS/c22-19-11-5-4-9-17(19)15-26-21-18(10-6-13-24-21)20(25)23-14-12-16-7-2-1-3-8-16/h1-11,13H,12,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8426 kcal/mol

Physical Properties
Molecular Weight: 366.46 g/mol	logS: -5.49778	SlogP: 4.75187	Reactive groups: 0

Topological Properties
Globularity: 0.0548117	Sterimol/B1: 3.29971	Sterimol/B2: 3.63205	Sterimol/B3: 3.85212
Sterimol/B4: 9.40374	Sterimol/L: 17.5878

Surface and Volume Properties
Accessible surface: 658.419	Positive charged surface: 387.07	Negative charged surface: 271.35	Volume: 349.25
Hydrophobic surface: 589.219	Hydrophilic surface: 69.2

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.