MMsINC Database Search


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MMsINC code: MMs02368593

Type: Neutral
Formula: C₁₈H₁₂O₂S

SMILES:

s1ccc(C(=O)c2ccccc2)c1C(=O)c1ccccc1

InChI:

InChI=1/C18H12O2S/c19-16(13-7-3-1-4-8-13)15-11-12-21-18(15)17(20)14-9-5-2-6-10-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.001 kcal/mol

Physical Properties
Molecular Weight: 292.358 g/mol	logS: -5.33717	SlogP: 4.2101	Reactive groups: 0

Topological Properties
Globularity: 0.16786	Sterimol/B1: 2.77352	Sterimol/B2: 3.64162	Sterimol/B3: 4.26642
Sterimol/B4: 8.33409	Sterimol/L: 13.131

Surface and Volume Properties
Accessible surface: 506.434	Positive charged surface: 231.281	Negative charged surface: 275.153	Volume: 278.625
Hydrophobic surface: 455.941	Hydrophilic surface: 50.493

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.