MMsINC Database Search


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MMsINC code: MMs00046212

Type: Neutral
Formula: C₁₃H₈OS

SMILES:

s1c(ccc1C=O)C#Cc1ccccc1

InChI:

InChI=1/C13H8OS/c14-10-13-9-8-12(15-13)7-6-11-4-2-1-3-5-11/h1-5,8-10H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.1675 kcal/mol

Physical Properties
Molecular Weight: 212.272 g/mol	logS: -4.02028	SlogP: 2.96041	Reactive groups: 1

Topological Properties
Globularity: 1.71425e-07	Sterimol/B1: 2.18076	Sterimol/B2: 2.18924	Sterimol/B3: 3.67729
Sterimol/B4: 3.75584	Sterimol/L: 15.4866

Surface and Volume Properties
Accessible surface: 447.706	Positive charged surface: 203.223	Negative charged surface: 244.483	Volume: 207.75
Hydrophobic surface: 382.629	Hydrophilic surface: 65.077

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.