MMsINC Database Search


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MMsINC code: MMs01919617

Type: Ionized
Formula: C₁₉H₂₂ClN₂O₂S+

SMILES:

Clc1ccc(SCC(=O)Nc2ccc(cc2)C[NH+]2CCOCC2)cc1

InChI:

InChI=1/C19H21ClN2O2S/c20-16-3-7-18(8-4-16)25-14-19(23)21-17-5-1-15(2-6-17)13-22-9-11-24-12-10-22/h1-8H,9-14H2,(H,21,23)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.1287 kcal/mol

Physical Properties
Molecular Weight: 377.916 g/mol	logS: -5.27554	SlogP: 2.7523	Reactive groups: 0

Topological Properties
Globularity: 0.0424281	Sterimol/B1: 2.67623	Sterimol/B2: 3.35797	Sterimol/B3: 4.35044
Sterimol/B4: 5.78277	Sterimol/L: 22.0126

Surface and Volume Properties
Accessible surface: 656.928	Positive charged surface: 401.161	Negative charged surface: 255.766	Volume: 357.625
Hydrophobic surface: 548.995	Hydrophilic surface: 107.933

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs01919616
IBS-ZINC05053970