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MMsINC code: MMs01665057

Type: Neutral
Formula: C₁₉H₂₃ClN₃O₃S+

SMILES:

Clc1ccc(OCc2[nH+]c3cc(S(=O)(=O)N(C)C)ccc3n2CC)cc1C

InChI:

InChI=1/C19H22ClN3O3S/c1-5-23-18-9-7-15(27(24,25)22(3)4)11-17(18)21-19(23)12-26-14-6-8-16(20)13(2)10-14/h6-11H,5,12H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5659 kcal/mol

Physical Properties
Molecular Weight: 408.93 g/mol	logS: -4.45983	SlogP: 3.79922	Reactive groups: 0

Topological Properties
Globularity: 0.0453818	Sterimol/B1: 2.22582	Sterimol/B2: 3.18253	Sterimol/B3: 4.75751
Sterimol/B4: 7.12164	Sterimol/L: 19.6889

Surface and Volume Properties
Accessible surface: 656.337	Positive charged surface: 413.392	Negative charged surface: 242.944	Volume: 376.5
Hydrophobic surface: 513.81	Hydrophilic surface: 142.527

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

MMs01665058
ENAMINE-ZINC06508609