MMsINC Database Search


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MMsINC code: MMs00006630

Type: Neutral
Formula: C₉H₉NOS

SMILES:

s1c2c(nc1C)cc(OC)cc2

InChI:

InChI=1/C9H9NOS/c1-6-10-8-5-7(11-2)3-4-9(8)12-6/h3-5H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3152 kcal/mol

Physical Properties
Molecular Weight: 179.243 g/mol	logS: -2.11266	SlogP: 2.61332	Reactive groups: 0

Topological Properties
Globularity: 0.0156012	Sterimol/B1: 2.37606	Sterimol/B2: 2.51203	Sterimol/B3: 3.40106
Sterimol/B4: 4.50624	Sterimol/L: 12.8323

Surface and Volume Properties
Accessible surface: 370.459	Positive charged surface: 229.581	Negative charged surface: 140.878	Volume: 169.125
Hydrophobic surface: 337.513	Hydrophilic surface: 32.946

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.