MMsINC Database Search


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

MMsINC code: MMs00175018

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄S

SMILES:

Clc1cc(S(=O)(=O)NCc2ccccc2)ccc1OCC(=O)N1CCCCC1

InChI:

InChI=1/C20H23ClN2O4S/c21-18-13-17(28(25,26)22-14-16-7-3-1-4-8-16)9-10-19(18)27-15-20(24)23-11-5-2-6-12-23/h1,3-4,7-10,13,22H,2,5-6,11-12,14-15H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.808 kcal/mol

Physical Properties
Molecular Weight: 422.933 g/mol	logS: -4.59616	SlogP: 3.4762	Reactive groups: 0

Topological Properties
Globularity: 0.0504901	Sterimol/B1: 2.88887	Sterimol/B2: 4.51949	Sterimol/B3: 4.93582
Sterimol/B4: 7.60494	Sterimol/L: 20.079

Surface and Volume Properties
Accessible surface: 698.162	Positive charged surface: 393.094	Negative charged surface: 305.068	Volume: 378.625
Hydrophobic surface: 577.339	Hydrophilic surface: 120.823

Pharmacophoric Properties
Hydrogen bond donors: 1	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.