MMsINC Database Search


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MMsINC code: MMs00000037

Type: Neutral
Formula: C₁₂H₁₂O₂S

SMILES:

s1cccc1C(O)c1cc(OC)ccc1

InChI:

InChI=1/C12H12O2S/c1-14-10-5-2-4-9(8-10)12(13)11-6-3-7-15-11/h2-8,12-13H,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4859 kcal/mol

Physical Properties
Molecular Weight: 220.292 g/mol	logS: -2.78085	SlogP: 2.9339	Reactive groups: 0

Topological Properties
Globularity: 0.130323	Sterimol/B1: 2.78169	Sterimol/B2: 3.38201	Sterimol/B3: 3.93667
Sterimol/B4: 5.23171	Sterimol/L: 12.8085

Surface and Volume Properties
Accessible surface: 425.9	Positive charged surface: 241.288	Negative charged surface: 184.613	Volume: 210.25
Hydrophobic surface: 377.067	Hydrophilic surface: 48.833

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.