MMsINC Database Search


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MMsINC code: MMs01704522

Type: Ionized
Formula: C₁₅H₁₉N₂OS+

SMILES:

s1cccc1C[NH+](CC(=O)Nc1ccccc1C)C

InChI:

InChI=1/C15H18N2OS/c1-12-6-3-4-8-14(12)16-15(18)11-17(2)10-13-7-5-9-19-13/h3-9H,10-11H2,1-2H3,(H,16,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5952 kcal/mol

Physical Properties
Molecular Weight: 275.396 g/mol	logS: -3.19551	SlogP: 1.97632	Reactive groups: 0

Topological Properties
Globularity: 0.0429452	Sterimol/B1: 1.97837	Sterimol/B2: 2.86761	Sterimol/B3: 3.92644
Sterimol/B4: 6.85076	Sterimol/L: 17.0271

Surface and Volume Properties
Accessible surface: 541.983	Positive charged surface: 329.068	Negative charged surface: 212.915	Volume: 279.375
Hydrophobic surface: 482.512	Hydrophilic surface: 59.471

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:

Parent related molecule:

MMs01704521
ENAMINE-ZINC06847641