MMsINC Database Search


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

MMsINC code: MMs01454808

Type: Ionized
Formula: C₂₀H₂₇ClN₅O₂S+

SMILES:

Clc1ccccc1N1CCN(CC1)c1ncc(S(=O)(=O)N2CC[NH+](CC2)C)cc1

InChI:

InChI=1/C20H26ClN5O2S/c1-23-8-14-26(15-9-23)29(27,28)17-6-7-20(22-16-17)25-12-10-24(11-13-25)19-5-3-2-4-18(19)21/h2-7,16H,8-15H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.82 kcal/mol

Physical Properties
Molecular Weight: 436.988 g/mol	logS: -2.90619	SlogP: 0.5806	Reactive groups: 0

Topological Properties
Globularity: 0.059782	Sterimol/B1: 2.56296	Sterimol/B2: 3.49144	Sterimol/B3: 4.10997
Sterimol/B4: 7.14446	Sterimol/L: 20.8172

Surface and Volume Properties
Accessible surface: 690.725	Positive charged surface: 490.238	Negative charged surface: 200.487	Volume: 402.5
Hydrophobic surface: 548.207	Hydrophilic surface: 142.518

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:

MMs01454807
ENAMINE-ZINC03457263