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ENAMINE-ZINC01714516

MMsINC code: MMs01243596

Type: Tautomer
Formula: C₉H₁₄NS+

SMILES:

S(CC[NH3+])c1ccc(cc1)C

InChI:

InChI=1/C9H13NS/c1-8-2-4-9(5-3-8)11-7-6-10/h2-5H,6-7,10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2113 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 168.284 g/mol	logS: -2.54717	SlogP: 1.32902	Reactive groups: 0

Topological Properties
Globularity: 0.050105	Sterimol/B1: 2.54762	Sterimol/B2: 3.12054	Sterimol/B3: 3.87771
Sterimol/B4: 4.57539	Sterimol/L: 13.4207

Surface and Volume Properties
Accessible surface: 400.878	Positive charged surface: 278.724	Negative charged surface: 122.153	Volume: 179.875
Hydrophobic surface: 283.311	Hydrophilic surface: 117.567

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs01243595
ENAMINE-ZINC01714516