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MMsINC code: MMs01381740

Type: Neutral
Formula: C₁₇H₂₁ClN₃O₃S+

SMILES:

Clc1ccccc1CNC(=O)C[NH2+]CCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C17H20ClN3O3S/c18-16-4-2-1-3-14(16)11-21-17(22)12-20-10-9-13-5-7-15(8-6-13)25(19,23)24/h1-8,20H,9-12H2,(H,21,22)(H2,19,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6215 kcal/mol

Physical Properties
Molecular Weight: 382.892 g/mol	logS: -4.06383	SlogP: 0.67607	Reactive groups: 0

Topological Properties
Globularity: 0.0336359	Sterimol/B1: 2.82014	Sterimol/B2: 3.71068	Sterimol/B3: 4.29302
Sterimol/B4: 5.25152	Sterimol/L: 21.454

Surface and Volume Properties
Accessible surface: 665.903	Positive charged surface: 367.684	Negative charged surface: 298.219	Volume: 345.375
Hydrophobic surface: 449.569	Hydrophilic surface: 216.334

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs01381741
ENAMINE-ZINC03338920