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MMsINC code: MMs02411234

Type: Tautomer
Formula: C₁₂H₁₆O₂S

SMILES:

s1cccc1C(=O)\C=C(\O)/CCCCC

InChI:

InChI=1/C12H16O2S/c1-2-3-4-6-10(13)9-11(14)12-7-5-8-15-12/h5,7-9,13H,2-4,6H2,1H3/b10-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.6463 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -3.43115	SlogP: 3.953	Reactive groups: 1

Topological Properties
Globularity: 0.0460654	Sterimol/B1: 2.79271	Sterimol/B2: 2.87062	Sterimol/B3: 3.05965
Sterimol/B4: 7.02391	Sterimol/L: 14.678

Surface and Volume Properties
Accessible surface: 460.546	Positive charged surface: 266.388	Negative charged surface: 194.158	Volume: 223.5
Hydrophobic surface: 378.037	Hydrophilic surface: 82.509

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs02411231
NCID-ZINC04877003