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MMsINC code: MMs01524010

Type: Neutral
Formula: C₁₉H₂₅ClN₃O₃S+

SMILES:

Clc1cc(N(S(=O)(=O)c2cc(ccc2)C(=O)NCCC[NH+](C)C)C)ccc1

InChI:

InChI=1/C19H24ClN3O3S/c1-22(2)12-6-11-21-19(24)15-7-4-10-18(13-15)27(25,26)23(3)17-9-5-8-16(20)14-17/h4-5,7-10,13-14H,6,11-12H2,1-3H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5709 kcal/mol

Physical Properties
Molecular Weight: 410.946 g/mol	logS: -4.07799	SlogP: 1.4295	Reactive groups: 0

Topological Properties
Globularity: 0.0740751	Sterimol/B1: 3.70644	Sterimol/B2: 4.41091	Sterimol/B3: 5.35461
Sterimol/B4: 6.22236	Sterimol/L: 17.0427

Surface and Volume Properties
Accessible surface: 657.876	Positive charged surface: 437.355	Negative charged surface: 220.521	Volume: 385.375
Hydrophobic surface: 509.011	Hydrophilic surface: 148.865

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

MMs01524011
ENAMINE-ZINC03611058