MMsINC Database Search


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

MMsINC code: MMs00201883

Type: Neutral
Formula: C₂₀H₂₀ClN₃O₂S

SMILES:

Clc1ccc(cc1)CC(=O)Nc1sc(C(=O)N2CCCCC2)c(C)c1C#N

InChI:

InChI=1/C20H20ClN3O2S/c1-13-16(12-22)19(23-17(25)11-14-5-7-15(21)8-6-14)27-18(13)20(26)24-9-3-2-4-10-24/h5-8H,2-4,9-11H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5791 kcal/mol

Physical Properties
Molecular Weight: 401.918 g/mol	logS: -5.57425	SlogP: 4.38887	Reactive groups: 0

Topological Properties
Globularity: 0.0725109	Sterimol/B1: 3.66035	Sterimol/B2: 3.78302	Sterimol/B3: 3.79435
Sterimol/B4: 9.33473	Sterimol/L: 16.6199

Surface and Volume Properties
Accessible surface: 662.513	Positive charged surface: 380.536	Negative charged surface: 281.977	Volume: 364.625
Hydrophobic surface: 540.377	Hydrophilic surface: 122.136

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.