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MMsINC code: MMs01391717

Type: Neutral
Formula: C₁₉H₂₃ClN₃O₃S+

SMILES:

Clc1ccc(S(=O)(=O)N2CC[NH+](CC2)CC(=O)NCc2ccccc2)cc1

InChI:

InChI=1/C19H22ClN3O3S/c20-17-6-8-18(9-7-17)27(25,26)23-12-10-22(11-13-23)15-19(24)21-14-16-4-2-1-3-5-16/h1-9H,10-15H2,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0152 kcal/mol

Physical Properties
Molecular Weight: 408.93 g/mol	logS: -3.99554	SlogP: 0.812	Reactive groups: 0

Topological Properties
Globularity: 0.0586827	Sterimol/B1: 3.64481	Sterimol/B2: 3.67316	Sterimol/B3: 4.1568
Sterimol/B4: 5.5218	Sterimol/L: 20.7448

Surface and Volume Properties
Accessible surface: 671.529	Positive charged surface: 384.997	Negative charged surface: 286.532	Volume: 374.625
Hydrophobic surface: 540.466	Hydrophilic surface: 131.063

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Ions/Tautomers related molecules

MMs01391718
ENAMINE-ZINC03354453