MMsINC Database Search


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MMsINC code: MMs02644424

Type: Ionized
Formula: C₁₂H₁₈NOS+

SMILES:

S1CC[NH+](CC1)Cc1ccccc1OC

InChI:

InChI=1/C12H17NOS/c1-14-12-5-3-2-4-11(12)10-13-6-8-15-9-7-13/h2-5H,6-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.2902 kcal/mol

Physical Properties
Molecular Weight: 224.348 g/mol	logS: -2.42304	SlogP: 1.0933	Reactive groups: 0

Topological Properties
Globularity: 0.199795	Sterimol/B1: 2.09739	Sterimol/B2: 3.28821	Sterimol/B3: 4.72516
Sterimol/B4: 7.18445	Sterimol/L: 12.5414

Surface and Volume Properties
Accessible surface: 436.849	Positive charged surface: 325.367	Negative charged surface: 111.481	Volume: 232
Hydrophobic surface: 377.333	Hydrophilic surface: 59.516

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02644423
PUBCHEM-ZINC00240006