MMsINC Database Search


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MMsINC code: MMs00019405

Type: Neutral
Formula: C₉H₈N₂O₂S

SMILES:

S(CC(O)=O)c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C9H8N2O2S/c12-8(13)5-14-9-10-6-3-1-2-4-7(6)11-9/h1-4H,5H2,(H,10,11)(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.2909 kcal/mol

Physical Properties
Molecular Weight: 208.241 g/mol	logS: -3.42356	SlogP: 1.7396	Reactive groups: 0

Topological Properties
Globularity: 0.00638904	Sterimol/B1: 2.37418	Sterimol/B2: 2.37592	Sterimol/B3: 3.9121
Sterimol/B4: 4.06674	Sterimol/L: 14.1278

Surface and Volume Properties
Accessible surface: 404.792	Positive charged surface: 222.609	Negative charged surface: 182.183	Volume: 183.25
Hydrophobic surface: 213.569	Hydrophilic surface: 191.223

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs00019406
ALFAAESAR-ZINC00060423