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MMsINC code: MMs03024828

Type: Ionized
Formula: C₁₉H₂₃ClNOS+

SMILES:

Clc1cc2c(Sc3c(CC2OCCC[NH+](C)C)cccc3)cc1

InChI:

InChI=1/C19H22ClNOS/c1-21(2)10-5-11-22-17-12-14-6-3-4-7-18(14)23-19-9-8-15(20)13-16(17)19/h3-4,6-9,13,17H,5,10-12H2,1-2H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5818 kcal/mol

Physical Properties
Molecular Weight: 348.918 g/mol	logS: -5.33977	SlogP: 3.73507	Reactive groups: 0

Topological Properties
Globularity: 0.0491697	Sterimol/B1: 3.89884	Sterimol/B2: 4.0599	Sterimol/B3: 5.85614
Sterimol/B4: 6.49311	Sterimol/L: 16.6049

Surface and Volume Properties
Accessible surface: 619.381	Positive charged surface: 392.136	Negative charged surface: 227.245	Volume: 343.625
Hydrophobic surface: 527.685	Hydrophilic surface: 91.696

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

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:

MMs03024827
PUBCHEM-ZINC03622863