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MMsINC code: MMs01589794

Type: Ionized
Formula: C₁₈H₂₁ClN₃O₂S+

SMILES:

Clc1ncc(S(=O)(=O)N2CC[NH+](CC2)C\C=C\c2ccccc2)cc1

InChI:

InChI=1/C18H20ClN3O2S/c19-18-9-8-17(15-20-18)25(23,24)22-13-11-21(12-14-22)10-4-7-16-5-2-1-3-6-16/h1-9,15H,10-14H2/p+1/b7-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9747 kcal/mol

Physical Properties
Molecular Weight: 378.904 g/mol	logS: -3.38191	SlogP: 1.3376	Reactive groups: 0

Topological Properties
Globularity: 0.125289	Sterimol/B1: 3.77054	Sterimol/B2: 4.94487	Sterimol/B3: 5.0215
Sterimol/B4: 6.5269	Sterimol/L: 16.3332

Surface and Volume Properties
Accessible surface: 610.868	Positive charged surface: 343.363	Negative charged surface: 267.505	Volume: 348
Hydrophobic surface: 495.058	Hydrophilic surface: 115.81

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

search links for this molecule:

Parent related molecule:

MMs01589793
ENAMINE-ZINC05120645