MMsINC Database Search


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MMsINC code: MMs00020396

Type: Neutral
Formula: C₉H₁₂OS

SMILES:

s1cccc1C(=O)C(C)(C)C

InChI:

InChI=1/C9H12OS/c1-9(2,3)8(10)7-5-4-6-11-7/h4-6H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3084 kcal/mol

Physical Properties
Molecular Weight: 168.26 g/mol	logS: -2.10913	SlogP: 2.9769	Reactive groups: 0

Topological Properties
Globularity: 0.161586	Sterimol/B1: 3.03999	Sterimol/B2: 3.62397	Sterimol/B3: 3.62434
Sterimol/B4: 4.34393	Sterimol/L: 10.9014

Surface and Volume Properties
Accessible surface: 353.465	Positive charged surface: 185.522	Negative charged surface: 167.943	Volume: 169.5
Hydrophobic surface: 272.381	Hydrophilic surface: 81.084

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.