MMsINC Database Search


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MMsINC code: MMs00022683

Type: Neutral
Formula: C₁₀H₁₂OS

SMILES:

S(Cc1ccccc1)CC(=O)C

InChI:

InChI=1/C10H12OS/c1-9(11)7-12-8-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.0555 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -2.68903	SlogP: 2.7752	Reactive groups: 1

Topological Properties
Globularity: 0.0550579	Sterimol/B1: 3.32299	Sterimol/B2: 3.34403	Sterimol/B3: 3.61822
Sterimol/B4: 3.61855	Sterimol/L: 13.9002

Surface and Volume Properties
Accessible surface: 408.329	Positive charged surface: 239.7	Negative charged surface: 168.629	Volume: 186.125
Hydrophobic surface: 335.034	Hydrophilic surface: 73.295

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.