MMsINC Database Search


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

MMsINC code: MMs03036909

Type: Neutral
Formula: C₂₁H₂₀ClN₃OS

SMILES:

Clc1ccccc1CN(Cc1cccnc1)C(=S)Nc1ccc(OC)cc1

InChI:

InChI=1/C21H20ClN3OS/c1-26-19-10-8-18(9-11-19)24-21(27)25(14-16-5-4-12-23-13-16)15-17-6-2-3-7-20(17)22/h2-13H,14-15H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=157.553 kcal/mol

Physical Properties
Molecular Weight: 397.93 g/mol	logS: -5.83811	SlogP: 5.6756	Reactive groups: 0

Topological Properties
Globularity: 0.0775606	Sterimol/B1: 3.22755	Sterimol/B2: 4.63619	Sterimol/B3: 5.53635
Sterimol/B4: 8.34283	Sterimol/L: 17.0569

Surface and Volume Properties
Accessible surface: 628.589	Positive charged surface: 379.499	Negative charged surface: 249.09	Volume: 367.875
Hydrophobic surface: 550.956	Hydrophilic surface: 77.633

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.