MMsINC Database Search


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MMsINC code: MMs03135742

Type: Ionized
Formula: C₁₄H₂₂NS+

SMILES:

S(CC[NH+]1CC(CCC1)C)c1ccccc1

InChI:

InChI=1/C14H21NS/c1-13-6-5-9-15(12-13)10-11-16-14-7-3-2-4-8-14/h2-4,7-8,13H,5-6,9-12H2,1H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.1766 kcal/mol

Physical Properties
Molecular Weight: 236.403 g/mol	logS: -3.2357	SlogP: 2.0935	Reactive groups: 0

Topological Properties
Globularity: 0.0768535	Sterimol/B1: 2.84833	Sterimol/B2: 3.71972	Sterimol/B3: 4.11331
Sterimol/B4: 5.39391	Sterimol/L: 15.9131

Surface and Volume Properties
Accessible surface: 501.738	Positive charged surface: 354.274	Negative charged surface: 147.464	Volume: 258.75
Hydrophobic surface: 430.429	Hydrophilic surface: 71.309

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03135741
PUBCHEM-ZINC04568480