MMsINC Database Search


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

MMsINC code: MMs01912510

Type: Neutral
Formula: C₁₅H₂₂N₃S+

SMILES:

S=C1NC[NH+](CN1c1ccccc1)C1CCCCC1

InChI:

InChI=1/C15H21N3S/c19-15-16-11-17(13-7-3-1-4-8-13)12-18(15)14-9-5-2-6-10-14/h2,5-6,9-10,13H,1,3-4,7-8,11-12H2,(H,16,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.761 kcal/mol

Physical Properties
Molecular Weight: 276.428 g/mol	logS: -3.68026	SlogP: 1.5137	Reactive groups: 0

Topological Properties
Globularity: 0.118654	Sterimol/B1: 2.85774	Sterimol/B2: 3.22133	Sterimol/B3: 3.81069
Sterimol/B4: 7.08054	Sterimol/L: 14.5594

Surface and Volume Properties
Accessible surface: 515.752	Positive charged surface: 342.604	Negative charged surface: 173.147	Volume: 283.25
Hydrophobic surface: 412.799	Hydrophilic surface: 102.953

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

MMs01912511
IBS-ZINC05024559