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MMsINC code: MMs01306384

Type: Neutral
Formula: C₁₉H₂₄ClN₂O₃S+

SMILES:

Clc1ccc(S(=O)(=O)NC(C([NH+]2CCOCC2)c2ccccc2)C)cc1

InChI:

InChI=1/C19H23ClN2O3S/c1-15(21-26(23,24)18-9-7-17(20)8-10-18)19(16-5-3-2-4-6-16)22-11-13-25-14-12-22/h2-10,15,19,21H,11-14H2,1H3/p+1/t15-,19+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.1499 kcal/mol

Physical Properties
Molecular Weight: 395.931 g/mol	logS: -4.21724	SlogP: 1.7587	Reactive groups: 0

Topological Properties
Globularity: 0.293884	Sterimol/B1: 2.47721	Sterimol/B2: 3.02333	Sterimol/B3: 5.8863
Sterimol/B4: 8.21892	Sterimol/L: 14.7067

Surface and Volume Properties
Accessible surface: 586.66	Positive charged surface: 335.306	Negative charged surface: 251.354	Volume: 368.375
Hydrophobic surface: 478.226	Hydrophilic surface: 108.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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

MMs01306385
ENAMINE-ZINC03207166