MMsINC Database Search


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

MMsINC code: MMs00177199

Type: Neutral
Formula: C₁₉H₂₀ClN₃O₅S

SMILES:

Clc1ccc(cc1S(=O)(=O)N1CCOCC1)C(=O)Nc1ccc(NC(=O)C)cc1

InChI:

InChI=1/C19H20ClN3O5S/c1-13(24)21-15-3-5-16(6-4-15)22-19(25)14-2-7-17(20)18(12-14)29(26,27)23-8-10-28-11-9-23/h2-7,12H,8-11H2,1H3,(H,21,24)(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.83 kcal/mol

Physical Properties
Molecular Weight: 437.904 g/mol	logS: -4.50365	SlogP: 2.5716	Reactive groups: 0

Topological Properties
Globularity: 0.034429	Sterimol/B1: 3.22199	Sterimol/B2: 3.87873	Sterimol/B3: 3.96106
Sterimol/B4: 6.75265	Sterimol/L: 21.1128

Surface and Volume Properties
Accessible surface: 656.778	Positive charged surface: 390.671	Negative charged surface: 266.107	Volume: 373.125
Hydrophobic surface: 502.55	Hydrophilic surface: 154.228

Pharmacophoric Properties
Hydrogen bond donors: 2	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.