MMsINC Database Search


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

MMsINC code: MMs00208860

Type: Neutral
Formula: C₂₂H₁₆ClN₃OS

SMILES:

Clc1ccc(NC(=O)CSc2nc(nc3c2cccc3)-c2ccccc2)cc1

InChI:

InChI=1/C22H16ClN3OS/c23-16-10-12-17(13-11-16)24-20(27)14-28-22-18-8-4-5-9-19(18)25-21(26-22)15-6-2-1-3-7-15/h1-13H,14H2,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.9605 kcal/mol

Physical Properties
Molecular Weight: 405.909 g/mol	logS: -8.88346	SlogP: 5.681	Reactive groups: 0

Topological Properties
Globularity: 0.00958248	Sterimol/B1: 2.55064	Sterimol/B2: 2.59742	Sterimol/B3: 2.89398
Sterimol/B4: 11.6194	Sterimol/L: 18.7195

Surface and Volume Properties
Accessible surface: 669.376	Positive charged surface: 312.494	Negative charged surface: 345.811	Volume: 371
Hydrophobic surface: 569.771	Hydrophilic surface: 99.605

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.