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MMsINC code: MMs01812077

Type: Neutral
Formula: C₉H₈N₂O₂S

SMILES:

SCc1[nH]c2cc(ccc2n1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.9027 kcal/mol

Physical Properties
Molecular Weight: 208.241 g/mol	logS: -2.56782	SlogP: 1.9573	Reactive groups: 1

Topological Properties
Globularity: 0.0229538	Sterimol/B1: 2.38075	Sterimol/B2: 3.11218	Sterimol/B3: 3.503
Sterimol/B4: 4.92965	Sterimol/L: 13.9524

Surface and Volume Properties
Accessible surface: 395.69	Positive charged surface: 219.757	Negative charged surface: 175.933	Volume: 178
Hydrophobic surface: 191.978	Hydrophilic surface: 203.712

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

MMs01812078
IBS-ZINC02237034