MMsINC Database Search


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MMsINC code: MMs02668453

Type: Neutral
Formula: C₁₂H₁₀O₂S

SMILES:

s1cccc1C(Oc1ccccc1C)=O

InChI:

InChI=1/C12H10O2S/c1-9-5-2-3-6-10(9)14-12(13)11-7-4-8-15-11/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5199 kcal/mol

Physical Properties
Molecular Weight: 218.276 g/mol	logS: -3.46608	SlogP: 3.27572	Reactive groups: 0

Topological Properties
Globularity: 0.069146	Sterimol/B1: 2.29737	Sterimol/B2: 3.55357	Sterimol/B3: 3.72167
Sterimol/B4: 6.10453	Sterimol/L: 13.5676

Surface and Volume Properties
Accessible surface: 424.054	Positive charged surface: 198.308	Negative charged surface: 225.746	Volume: 204.625
Hydrophobic surface: 395.787	Hydrophilic surface: 28.267

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.