MMsINC Database Search


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MMsINC code: MMs03326301

Type: Neutral
Formula: C₁₅H₁₆O₂S

SMILES:

s1c(ccc1C)C(C(O)c1ccccc1OC)=C

InChI:

InChI=1/C15H16O2S/c1-10-8-9-14(18-10)11(2)15(16)12-6-4-5-7-13(12)17-3/h4-9,15-16H,2H2,1,3H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1867 kcal/mol

Physical Properties
Molecular Weight: 260.357 g/mol	logS: -3.60006	SlogP: 3.90742	Reactive groups: 0

Topological Properties
Globularity: 0.161034	Sterimol/B1: 2.47742	Sterimol/B2: 3.59781	Sterimol/B3: 5.43059
Sterimol/B4: 6.44029	Sterimol/L: 13.0992

Surface and Volume Properties
Accessible surface: 478.339	Positive charged surface: 299.407	Negative charged surface: 178.932	Volume: 255.75
Hydrophobic surface: 414.128	Hydrophilic surface: 64.211

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.