MMsINC Database Search


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MMsINC code: MMs00046209

Type: Neutral
Formula: C₁₄H₁₀OS

SMILES:

s1c(ccc1C#Cc1ccccc1)C(=O)C

InChI:

InChI=1/C14H10OS/c1-11(15)14-10-9-13(16-14)8-7-12-5-3-2-4-6-12/h2-6,9-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.401 kcal/mol

Physical Properties
Molecular Weight: 226.299 g/mol	logS: -4.32644	SlogP: 3.35051	Reactive groups: 0

Topological Properties
Globularity: 0.00336464	Sterimol/B1: 2.37473	Sterimol/B2: 2.37538	Sterimol/B3: 2.54688
Sterimol/B4: 5.54687	Sterimol/L: 16.1894

Surface and Volume Properties
Accessible surface: 472.514	Positive charged surface: 219.649	Negative charged surface: 252.865	Volume: 225.625
Hydrophobic surface: 431.914	Hydrophilic surface: 40.6

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.