MMsINC Database Search


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MMsINC code: MMs03262761

Type: Neutral
Formula: C₁₃H₁₄O₂S

SMILES:

s1c(ccc1C)C(O)c1ccc(OC)cc1

InChI:

InChI=1/C13H14O2S/c1-9-3-8-12(16-9)13(14)10-4-6-11(15-2)7-5-10/h3-8,13-14H,1-2H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1906 kcal/mol

Physical Properties
Molecular Weight: 234.319 g/mol	logS: -3.09424	SlogP: 3.24232	Reactive groups: 0

Topological Properties
Globularity: 0.125882	Sterimol/B1: 2.2606	Sterimol/B2: 3.01079	Sterimol/B3: 4.58104
Sterimol/B4: 6.02796	Sterimol/L: 14.1799

Surface and Volume Properties
Accessible surface: 452.81	Positive charged surface: 272.801	Negative charged surface: 180.009	Volume: 229.375
Hydrophobic surface: 402.468	Hydrophilic surface: 50.342

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.