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MMsINC code: MMs02411232

Type: Tautomer
Formula: C₁₂H₁₆O₂S

SMILES:

s1cccc1C(=O)CC(=O)CCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.4334 kcal/mol

Physical Properties
Molecular Weight: 224.324 g/mol	logS: -3.46452	SlogP: 3.4703	Reactive groups: 1

Topological Properties
Globularity: 0.0166708	Sterimol/B1: 2.37563	Sterimol/B2: 2.37598	Sterimol/B3: 3.49002
Sterimol/B4: 3.7543	Sterimol/L: 17.1211

Surface and Volume Properties
Accessible surface: 473.709	Positive charged surface: 286.763	Negative charged surface: 186.946	Volume: 225.875
Hydrophobic surface: 394.873	Hydrophilic surface: 78.836

Pharmacophoric Properties
Hydrogen bond donors: 0	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