MMsINC Database Search


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MMsINC code: MMs00049826

Type: Neutral
Formula: C₈H₁₀OS

SMILES:

s1c(C)c(cc1C(=O)C)C

InChI:

InChI=1/C8H10OS/c1-5-4-8(6(2)9)10-7(5)3/h4H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1549 kcal/mol

Physical Properties
Molecular Weight: 154.233 g/mol	logS: -1.97768	SlogP: 2.56754	Reactive groups: 0

Topological Properties
Globularity: 0.0363144	Sterimol/B1: 2.37737	Sterimol/B2: 2.43147	Sterimol/B3: 2.51186
Sterimol/B4: 5.42255	Sterimol/L: 10.3355

Surface and Volume Properties
Accessible surface: 345.746	Positive charged surface: 179.949	Negative charged surface: 165.797	Volume: 152.125
Hydrophobic surface: 302.013	Hydrophilic surface: 43.733

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.