MMsINC Database Search


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

MMsINC code: MMs00896947

Type: Neutral
Formula: C₂₁H₁₅ClFN₃S

SMILES:

Clc1ccc(cc1)CSc1nc(Nc2ccc(F)cc2)c2c(n1)cccc2

InChI:

InChI=1/C21H15ClFN3S/c22-15-7-5-14(6-8-15)13-27-21-25-19-4-2-1-3-18(19)20(26-21)24-17-11-9-16(23)10-12-17/h1-12H,13H2,(H,24,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.664 kcal/mol

Physical Properties
Molecular Weight: 395.889 g/mol	logS: -8.48631	SlogP: 6.7246	Reactive groups: 0

Topological Properties
Globularity: 0.0513861	Sterimol/B1: 3.12538	Sterimol/B2: 3.43209	Sterimol/B3: 3.84798
Sterimol/B4: 11.2064	Sterimol/L: 17.1964

Surface and Volume Properties
Accessible surface: 646.739	Positive charged surface: 304.189	Negative charged surface: 337.142	Volume: 351.5
Hydrophobic surface: 573.821	Hydrophilic surface: 72.918

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.