MMsINC Database Search


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MMsINC code: MMs02555301

Type: Neutral
Formula: C₁₆H₁₈O₂S

SMILES:

s1cccc1C(OCc1ccc(cc1)C(C)(C)C)=O

InChI:

InChI=1/C16H18O2S/c1-16(2,3)13-8-6-12(7-9-13)11-18-15(17)14-5-4-10-19-14/h4-10H,11H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7793 kcal/mol

Physical Properties
Molecular Weight: 274.384 g/mol	logS: -5.36076	SlogP: 4.669	Reactive groups: 0

Topological Properties
Globularity: 0.0712877	Sterimol/B1: 2.89592	Sterimol/B2: 3.31413	Sterimol/B3: 4.33986
Sterimol/B4: 5.21711	Sterimol/L: 16.7319

Surface and Volume Properties
Accessible surface: 535.64	Positive charged surface: 287.603	Negative charged surface: 248.037	Volume: 272.625
Hydrophobic surface: 439.364	Hydrophilic surface: 96.276

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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

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Ions/Tautomers related molecules: no related molecules available.