MMsINC Database Search


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MMsINC code: MMs01222089

Type: Neutral
Formula: C₈H₁₀OS

SMILES:

s1c(ccc1CC)C(=O)C

InChI:

InChI=1/C8H10OS/c1-3-7-4-5-8(10-7)6(2)9/h4-5H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6057 kcal/mol

Physical Properties
Molecular Weight: 154.233 g/mol	logS: -2.01898	SlogP: 2.51307	Reactive groups: 0

Topological Properties
Globularity: 0.0646776	Sterimol/B1: 2.15157	Sterimol/B2: 2.56149	Sterimol/B3: 3.47329
Sterimol/B4: 4.73317	Sterimol/L: 11.3284

Surface and Volume Properties
Accessible surface: 346.573	Positive charged surface: 197.201	Negative charged surface: 149.372	Volume: 152.875
Hydrophobic surface: 281.537	Hydrophilic surface: 65.036

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.