MMsINC Database Search


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

MMsINC code: MMs02933223

Type: Neutral
Formula: C₂₀H₂₂Cl₂N₂O₄S

SMILES:

Clc1ccc(Cl)cc1S(=O)(=O)N1CCC(CC1)C(=O)NCc1ccc(OC)cc1

InChI:

InChI=1/C20H22Cl2N2O4S/c1-28-17-5-2-14(3-6-17)13-23-20(25)15-8-10-24(11-9-15)29(26,27)19-12-16(21)4-7-18(19)22/h2-7,12,15H,8-11,13H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3945 kcal/mol

Physical Properties
Molecular Weight: 457.378 g/mol	logS: -5.06673	SlogP: 3.9855	Reactive groups: 0

Topological Properties
Globularity: 0.0898478	Sterimol/B1: 3.49096	Sterimol/B2: 5.36791	Sterimol/B3: 5.39266
Sterimol/B4: 5.99475	Sterimol/L: 18.06

Surface and Volume Properties
Accessible surface: 688.431	Positive charged surface: 385.593	Negative charged surface: 302.838	Volume: 392
Hydrophobic surface: 578.34	Hydrophilic surface: 110.091

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.