MMsINC Database Search


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

MMsINC code: MMs01414644

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₅S

SMILES:

Clc1ccc(nc1)NC(=O)COC(=O)c1cc(S(=O)(=O)N2CCCCC2)ccc1

InChI:

InChI=1/C19H20ClN3O5S/c20-15-7-8-17(21-12-15)22-18(24)13-28-19(25)14-5-4-6-16(11-14)29(26,27)23-9-2-1-3-10-23/h4-8,11-12H,1-3,9-10,13H2,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4681 kcal/mol

Physical Properties
Molecular Weight: 437.904 g/mol	logS: -4.21816	SlogP: 2.7051	Reactive groups: 0

Topological Properties
Globularity: 0.029799	Sterimol/B1: 2.49199	Sterimol/B2: 3.99445	Sterimol/B3: 4.04505
Sterimol/B4: 7.26059	Sterimol/L: 22.239

Surface and Volume Properties
Accessible surface: 691.684	Positive charged surface: 403.065	Negative charged surface: 288.619	Volume: 376
Hydrophobic surface: 539.303	Hydrophilic surface: 152.381

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.