MMsINC Database Search


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MMsINC code: MMs03786372

Type: Neutral
Formula: C₉H₈O₂S

SMILES:

SC(=O)\C=C/c1ccc(O)cc1

InChI:

InChI=1/C9H8O2S/c10-8-4-1-7(2-5-8)3-6-9(11)12/h1-6,10H,(H,11,12)/b6-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1395 kcal/mol

Physical Properties
Molecular Weight: 180.227 g/mol	logS: -2.87808	SlogP: 1.8618	Reactive groups: 0

Topological Properties
Globularity: 0.0848192	Sterimol/B1: 2.097	Sterimol/B2: 3.31181	Sterimol/B3: 3.42306
Sterimol/B4: 4.52858	Sterimol/L: 11.6539

Surface and Volume Properties
Accessible surface: 358.355	Positive charged surface: 186.007	Negative charged surface: 172.347	Volume: 164.75
Hydrophobic surface: 231.963	Hydrophilic surface: 126.392

Pharmacophoric Properties
Hydrogen bond donors: 1	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.