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MMsINC code: MMs01415257

Type: Ionized
Formula: C₁₈H₂₂ClN₂O₂S+

SMILES:

Clc1ccc(cc1)CC(=O)NCC([NH+]1CCOCC1)c1sccc1

InChI:

InChI=1/C18H21ClN2O2S/c19-15-5-3-14(4-6-15)12-18(22)20-13-16(17-2-1-11-24-17)21-7-9-23-10-8-21/h1-6,11,16H,7-10,12-13H2,(H,20,22)/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.2711 kcal/mol

Physical Properties
Molecular Weight: 365.905 g/mol	logS: -4.06632	SlogP: 1.81207	Reactive groups: 0

Topological Properties
Globularity: 0.138462	Sterimol/B1: 2.42932	Sterimol/B2: 3.55078	Sterimol/B3: 3.90776
Sterimol/B4: 9.44148	Sterimol/L: 15.6166

Surface and Volume Properties
Accessible surface: 593.852	Positive charged surface: 376.189	Negative charged surface: 217.662	Volume: 345.125
Hydrophobic surface: 556.298	Hydrophilic surface: 37.554

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

MMs01415256
ENAMINE-ZINC03393440