MMsINC Database Search


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

MMsINC code: MMs00512947

Type: Neutral
Formula: C₂₁H₂₂ClN₃OS

SMILES:

Clc1cc(NC(=S)N(Cc2ccc(N(C)C)cc2)Cc2occc2)ccc1

InChI:

InChI=1/C21H22ClN3OS/c1-24(2)19-10-8-16(9-11-19)14-25(15-20-7-4-12-26-20)21(27)23-18-6-3-5-17(22)13-18/h3-13H,14-15H2,1-2H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.188 kcal/mol

Physical Properties
Molecular Weight: 399.946 g/mol	logS: -6.72485	SlogP: 5.931	Reactive groups: 0

Topological Properties
Globularity: 0.0899075	Sterimol/B1: 4.15252	Sterimol/B2: 4.22592	Sterimol/B3: 4.36007
Sterimol/B4: 9.12714	Sterimol/L: 15.516

Surface and Volume Properties
Accessible surface: 661.317	Positive charged surface: 369.87	Negative charged surface: 291.447	Volume: 379.125
Hydrophobic surface: 602.245	Hydrophilic surface: 59.072

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