MMsINC Database Search


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MMsINC code: MMs00044695

Type: Neutral
Formula: C₈H₁₀OS

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6715 kcal/mol

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

Topological Properties
Globularity: 0.0437634	Sterimol/B1: 2.16744	Sterimol/B2: 2.51163	Sterimol/B3: 2.51524
Sterimol/B4: 6.19896	Sterimol/L: 10.2279

Surface and Volume Properties
Accessible surface: 343.038	Positive charged surface: 185.738	Negative charged surface: 157.3	Volume: 151.5
Hydrophobic surface: 311.001	Hydrophilic surface: 32.037

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.