MMsINC Database Search


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

MMsINC code: MMs00146545

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄S

SMILES:

Clc1ccccc1CNC(=O)C1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1

InChI:

InChI=1/C20H23ClN2O4S/c1-27-17-6-8-18(9-7-17)28(25,26)23-12-10-15(11-13-23)20(24)22-14-16-4-2-3-5-19(16)21/h2-9,15H,10-14H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4412 kcal/mol

Physical Properties
Molecular Weight: 422.933 g/mol	logS: -4.33244	SlogP: 3.3321	Reactive groups: 0

Topological Properties
Globularity: 0.0586499	Sterimol/B1: 2.31737	Sterimol/B2: 3.5577	Sterimol/B3: 5.49611
Sterimol/B4: 6.33369	Sterimol/L: 20.3119

Surface and Volume Properties
Accessible surface: 673.546	Positive charged surface: 404.868	Negative charged surface: 268.678	Volume: 378
Hydrophobic surface: 565.866	Hydrophilic surface: 107.68

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.