MMsINC Database Search


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

MMsINC code: MMs01506835

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₄S

SMILES:

Clc1ccc(OCC(=O)N2CCN(S(=O)(=O)c3cc(ccc3C)C)CC2)cc1

InChI:

InChI=1/C20H23ClN2O4S/c1-15-3-4-16(2)19(13-15)28(25,26)23-11-9-22(10-12-23)20(24)14-27-18-7-5-17(21)6-8-18/h3-8,13H,9-12,14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.303 kcal/mol

Physical Properties
Molecular Weight: 422.933 g/mol	logS: -4.72726	SlogP: 2.86874	Reactive groups: 0

Topological Properties
Globularity: 0.0587406	Sterimol/B1: 2.47375	Sterimol/B2: 4.3544	Sterimol/B3: 5.2418
Sterimol/B4: 5.76326	Sterimol/L: 20.8201

Surface and Volume Properties
Accessible surface: 670.133	Positive charged surface: 364.937	Negative charged surface: 305.197	Volume: 378.625
Hydrophobic surface: 577.678	Hydrophilic surface: 92.455

Pharmacophoric Properties
Hydrogen bond donors: 0	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.