MMsINC Database Search


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MMsINC code: MMs02293075

Type: Neutral
Formula: C₁₈H₁₄OS

SMILES:

s1cccc1C(=O)c1ccccc1Cc1ccccc1

InChI:

InChI=1/C18H14OS/c19-18(17-11-6-12-20-17)16-10-5-4-9-15(16)13-14-7-2-1-3-8-14/h1-12H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.2142 kcal/mol

Physical Properties
Molecular Weight: 278.375 g/mol	logS: -5.38074	SlogP: 4.56987	Reactive groups: 0

Topological Properties
Globularity: 0.199752	Sterimol/B1: 2.58854	Sterimol/B2: 3.24335	Sterimol/B3: 4.26764
Sterimol/B4: 8.24805	Sterimol/L: 12.9324

Surface and Volume Properties
Accessible surface: 494.891	Positive charged surface: 245.017	Negative charged surface: 249.874	Volume: 276
Hydrophobic surface: 473.178	Hydrophilic surface: 21.713

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.