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MMsINC code: MMs01551147

Type: Neutral
Formula: C₁₈H₂₂ClN₂O₃S+

SMILES:

Clc1ccc(OCC[NH+]2CCN(S(=O)(=O)c3ccccc3)CC2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1523 kcal/mol

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

Topological Properties
Globularity: 0.122418	Sterimol/B1: 2.49187	Sterimol/B2: 3.94516	Sterimol/B3: 4.40941
Sterimol/B4: 6.91288	Sterimol/L: 17.1194

Surface and Volume Properties
Accessible surface: 604.418	Positive charged surface: 348.681	Negative charged surface: 255.737	Volume: 352.375
Hydrophobic surface: 521.32	Hydrophilic surface: 83.098

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

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Ions/Tautomers related molecules

MMs01551148
ENAMINE-ZINC04700778