MMsINC Database Search


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MMsINC code: MMs01005933

Type: Neutral
Formula: C₁₂H₁₂OS

SMILES:

s1c(ccc1C)C(O)c1ccccc1

InChI:

InChI=1/C12H12OS/c1-9-7-8-11(14-9)12(13)10-5-3-2-4-6-10/h2-8,12-13H,1H3/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.5715 kcal/mol

Physical Properties
Molecular Weight: 204.293 g/mol	logS: -3.04386	SlogP: 3.23372	Reactive groups: 0

Topological Properties
Globularity: 0.1691	Sterimol/B1: 2.51119	Sterimol/B2: 3.048	Sterimol/B3: 4.93841
Sterimol/B4: 5.19552	Sterimol/L: 12.4175

Surface and Volume Properties
Accessible surface: 410.829	Positive charged surface: 217.165	Negative charged surface: 193.664	Volume: 203.25
Hydrophobic surface: 370.032	Hydrophilic surface: 40.797

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.