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MMsINC code: MMs03440140

Type: Tautomer
Formula: C₁₂H₁₅NO₂S

SMILES:

S(CC(=O)\C=C(/O)\Nc1ccccc1)CC

InChI:

InChI=1/C12H15NO2S/c1-2-16-9-11(14)8-12(15)13-10-6-4-3-5-7-10/h3-8,13,15H,2,9H2,1H3/b12-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7304 kcal/mol

Physical Properties
Molecular Weight: 237.323 g/mol	logS: -3.06764	SlogP: 2.8201	Reactive groups: 1

Topological Properties
Globularity: 0.0183152	Sterimol/B1: 2.55821	Sterimol/B2: 3.07752	Sterimol/B3: 3.25681
Sterimol/B4: 4.39695	Sterimol/L: 17.5394

Surface and Volume Properties
Accessible surface: 487.097	Positive charged surface: 306.751	Negative charged surface: 180.346	Volume: 229.625
Hydrophobic surface: 364.268	Hydrophilic surface: 122.829

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
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:

MMs03440138
PUBCHEM-ZINC05908885