MMsINC Database Search


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MMsINC code: MMs02514513

Type: Neutral
Formula: C₁₉H₁₄OS

SMILES:

s1cccc1\C=C(\C(=O)c1ccccc1)/c1ccccc1

InChI:

InChI=1/C19H14OS/c20-19(16-10-5-2-6-11-16)18(14-17-12-7-13-21-17)15-8-3-1-4-9-15/h1-14H/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.126 kcal/mol

Physical Properties
Molecular Weight: 290.386 g/mol	logS: -5.54767	SlogP: 5.1716	Reactive groups: 1

Topological Properties
Globularity: 0.210461	Sterimol/B1: 3.98314	Sterimol/B2: 4.20107	Sterimol/B3: 5.20446
Sterimol/B4: 5.6285	Sterimol/L: 13.397

Surface and Volume Properties
Accessible surface: 513.597	Positive charged surface: 259.404	Negative charged surface: 254.193	Volume: 285.75
Hydrophobic surface: 493.65	Hydrophilic surface: 19.947

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.