MMsINC Database Search


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MMsINC code: MMs00457804

Type: Neutral
Formula: C₉H₆O₂S

SMILES:

SC1=CC(Oc2c1cccc2)=O

InChI:

InChI=1/C9H6O2S/c10-9-5-8(12)6-3-1-2-4-7(6)11-9/h1-5,12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3328 kcal/mol

Physical Properties
Molecular Weight: 178.211 g/mol	logS: -3.82501	SlogP: 1.8763	Reactive groups: 0

Topological Properties
Globularity: 1.65717e-07	Sterimol/B1: 2.18371	Sterimol/B2: 2.18629	Sterimol/B3: 3.51654
Sterimol/B4: 5.37207	Sterimol/L: 10.105

Surface and Volume Properties
Accessible surface: 339.561	Positive charged surface: 152.04	Negative charged surface: 187.52	Volume: 158.25
Hydrophobic surface: 224.185	Hydrophilic surface: 115.376

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.