MMsINC Database Search


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

MMsINC code: MMs02717176

Type: Ionized
Formula: C₂₀H₂₅ClN₃O₃S+

SMILES:

Clc1ccc(S(=O)(=O)N(Cc2ccccc2)CC(=O)N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C20H24ClN3O3S/c1-22-11-13-23(14-12-22)20(25)16-24(15-17-5-3-2-4-6-17)28(26,27)19-9-7-18(21)8-10-19/h2-10H,11-16H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.6851 kcal/mol

Physical Properties
Molecular Weight: 422.957 g/mol	logS: -3.88955	SlogP: 1.1542	Reactive groups: 0

Topological Properties
Globularity: 0.15111	Sterimol/B1: 3.66422	Sterimol/B2: 4.91396	Sterimol/B3: 5.10686
Sterimol/B4: 10.061	Sterimol/L: 14.5261

Surface and Volume Properties
Accessible surface: 659.54	Positive charged surface: 401.96	Negative charged surface: 257.58	Volume: 392.75
Hydrophobic surface: 539.771	Hydrophilic surface: 119.769

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs02717175
PUBCHEM-ZINC00636509