MMsINC Database Search


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MMsINC code: MMs02357956

Type: Neutral
Formula: C₁₂H₁₀O₂S

SMILES:

S(=O)(=O)(C=C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C12H10O2S/c1-2-15(13,14)12-8-7-10-5-3-4-6-11(10)9-12/h2-9H,1H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9851 kcal/mol

Physical Properties
Molecular Weight: 218.276 g/mol	logS: -3.66643	SlogP: 2.757	Reactive groups: 0

Topological Properties
Globularity: 0.0671285	Sterimol/B1: 2.42086	Sterimol/B2: 3.04363	Sterimol/B3: 4.31292
Sterimol/B4: 5.42057	Sterimol/L: 12.6573

Surface and Volume Properties
Accessible surface: 409.152	Positive charged surface: 179.674	Negative charged surface: 218.967	Volume: 201.25
Hydrophobic surface: 312.996	Hydrophilic surface: 96.156

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.