MMsINC Database Search


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

MMsINC code: MMs00245392

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₂S

SMILES:

Clc1ccccc1C(=O)N(Cc1sccc1)CC=1NC(=O)c2c(N=1)cccc2

InChI:

InChI=1/C21H16ClN3O2S/c22-17-9-3-1-7-15(17)21(27)25(12-14-6-5-11-28-14)13-19-23-18-10-4-2-8-16(18)20(26)24-19/h1-11H,12-13H2,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.078 kcal/mol

Physical Properties
Molecular Weight: 409.897 g/mol	logS: -6.33479	SlogP: 4.7839	Reactive groups: 0

Topological Properties
Globularity: 0.179577	Sterimol/B1: 3.43939	Sterimol/B2: 4.47083	Sterimol/B3: 5.37643
Sterimol/B4: 8.25043	Sterimol/L: 15.3188

Surface and Volume Properties
Accessible surface: 619.494	Positive charged surface: 297.364	Negative charged surface: 322.13	Volume: 361.625
Hydrophobic surface: 525.813	Hydrophilic surface: 93.681

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.