MMsINC Database Search


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MMsINC code: MMs01534159

Type: Neutral
Formula: C₁₃H₁₀O₂S

SMILES:

s1cccc1C(=O)C1OC1c1ccccc1

InChI:

InChI=1/C13H10O2S/c14-11(10-7-4-8-16-10)13-12(15-13)9-5-2-1-3-6-9/h1-8,12-13H/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.9256 kcal/mol

Physical Properties
Molecular Weight: 230.287 g/mol	logS: -3.55584	SlogP: 3.1664	Reactive groups: 1

Topological Properties
Globularity: 0.0294613	Sterimol/B1: 2.72963	Sterimol/B2: 3.34359	Sterimol/B3: 3.34782
Sterimol/B4: 5.52932	Sterimol/L: 13.4189

Surface and Volume Properties
Accessible surface: 426.689	Positive charged surface: 202.277	Negative charged surface: 224.412	Volume: 215.625
Hydrophobic surface: 371.95	Hydrophilic surface: 54.739

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.