MMsINC Database Search


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MMsINC code: MMs02863878

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)=34.3183 kcal/mol

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

Topological Properties
Globularity: 0.00363529	Sterimol/B1: 2.16731	Sterimol/B2: 2.27895	Sterimol/B3: 2.5221
Sterimol/B4: 5.19248	Sterimol/L: 13.2667

Surface and Volume Properties
Accessible surface: 375.059	Positive charged surface: 172.016	Negative charged surface: 203.043	Volume: 165
Hydrophobic surface: 224.755	Hydrophilic surface: 150.304

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.