MMsINC Database Search


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MMsINC code: MMs02174978

Type: Ionized
Formula: C₁₈H₂₂ClN₂O₃S+

SMILES:

Clc1ccccc1S(=O)(=O)N1CC[NH+](CC1)CCOc1ccccc1

InChI:

InChI=1/C18H21ClN2O3S/c19-17-8-4-5-9-18(17)25(22,23)21-12-10-20(11-13-21)14-15-24-16-6-2-1-3-7-16/h1-9H,10-15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0567 kcal/mol

Physical Properties
Molecular Weight: 381.904 g/mol	logS: -3.89979	SlogP: 1.3082	Reactive groups: 0

Topological Properties
Globularity: 0.065334	Sterimol/B1: 3.27686	Sterimol/B2: 3.77156	Sterimol/B3: 4.53151
Sterimol/B4: 5.84386	Sterimol/L: 18.6775

Surface and Volume Properties
Accessible surface: 621.271	Positive charged surface: 369.544	Negative charged surface: 251.727	Volume: 349.875
Hydrophobic surface: 548.066	Hydrophilic surface: 73.205

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:

MMs02174977
MAYBRIDGE-ZINC04395044