MMsINC Database Search


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

MMsINC code: MMs00220916

Type: Neutral
Formula: C₂₀H₂₃ClN₂O₃S

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccc(cc2)C)CC(=O)N2CCCC2)cc1

InChI:

InChI=1/C20H23ClN2O3S/c1-16-4-6-17(7-5-16)14-23(15-20(24)22-12-2-3-13-22)27(25,26)19-10-8-18(21)9-11-19/h4-11H,2-3,12-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6009 kcal/mol

Physical Properties
Molecular Weight: 406.934 g/mol	logS: -4.89351	SlogP: 3.72812	Reactive groups: 0

Topological Properties
Globularity: 0.0848224	Sterimol/B1: 2.32393	Sterimol/B2: 3.60674	Sterimol/B3: 3.95975
Sterimol/B4: 10.3996	Sterimol/L: 16.7457

Surface and Volume Properties
Accessible surface: 645.363	Positive charged surface: 377.222	Negative charged surface: 268.141	Volume: 371.5
Hydrophobic surface: 586.246	Hydrophilic surface: 59.117

Pharmacophoric Properties
Hydrogen bond donors: 0	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.