MMsINC Database Search


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

MMsINC code: MMs02721718

Type: Neutral
Formula: C₂₀H₁₉ClN₂O₄S

SMILES:

Clc1cccc(N(S(=O)(=O)c2ccccc2)CC(=O)NCc2occc2)c1C

InChI:

InChI=1/C20H19ClN2O4S/c1-15-18(21)10-5-11-19(15)23(28(25,26)17-8-3-2-4-9-17)14-20(24)22-13-16-7-6-12-27-16/h2-12H,13-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3845 kcal/mol

Physical Properties
Molecular Weight: 418.901 g/mol	logS: -5.7091	SlogP: 4.01952	Reactive groups: 0

Topological Properties
Globularity: 0.0862057	Sterimol/B1: 2.89977	Sterimol/B2: 5.82908	Sterimol/B3: 6.04316
Sterimol/B4: 6.21202	Sterimol/L: 16.9513

Surface and Volume Properties
Accessible surface: 640.55	Positive charged surface: 308.225	Negative charged surface: 332.326	Volume: 368.5
Hydrophobic surface: 536.819	Hydrophilic surface: 103.731

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.