MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02330077

Type: Neutral
Formula: C₁₇H₂₅ClN₃S+

SMILES:

Clc1cc2nccc(NCCSCC[NH+](CC)CC)c2cc1

InChI:

InChI=1/C17H24ClN3S/c1-3-21(4-2)10-12-22-11-9-20-16-7-8-19-17-13-14(18)5-6-15(16)17/h5-8,13H,3-4,9-12H2,1-2H3,(H,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7602 kcal/mol

Physical Properties
Molecular Weight: 338.927 g/mol	logS: -4.02397	SlogP: 2.958	Reactive groups: 0

Topological Properties
Globularity: 0.0315161	Sterimol/B1: 2.08237	Sterimol/B2: 4.03843	Sterimol/B3: 5.54388
Sterimol/B4: 5.95202	Sterimol/L: 20.5304

Surface and Volume Properties
Accessible surface: 646.613	Positive charged surface: 415.558	Negative charged surface: 225.345	Volume: 341.125
Hydrophobic surface: 513.721	Hydrophilic surface: 132.892

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

Ions/Tautomers related molecules

MMs02330078
NCID-ZINC01700325