MMsINC Database Search


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

MMsINC code: MMs01490980

Type: Neutral
Formula: C₁₇H₂₂ClN₅O₂S

SMILES:

Clc1ccc(cc1)-c1nnc(SCC(=O)NC(=O)NCC(C)C)n1CC

InChI:

InChI=1/C17H22ClN5O2S/c1-4-23-15(12-5-7-13(18)8-6-12)21-22-17(23)26-10-14(24)20-16(25)19-9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H2,19,20,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.5011 kcal/mol

Physical Properties
Molecular Weight: 395.915 g/mol	logS: -6.37954	SlogP: 3.4587	Reactive groups: 0

Topological Properties
Globularity: 0.0146332	Sterimol/B1: 2.48602	Sterimol/B2: 2.62921	Sterimol/B3: 3.75218
Sterimol/B4: 7.16826	Sterimol/L: 23.6383

Surface and Volume Properties
Accessible surface: 675.218	Positive charged surface: 390.739	Negative charged surface: 284.48	Volume: 360.75
Hydrophobic surface: 453.834	Hydrophilic surface: 221.384

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.