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MMsINC code: MMs01991410

Type: Neutral
Formula: C₁₀H₈N₂O₂S

SMILES:

s1c(ccc1C(O)=O)-c1cc(N)cnc1

InChI:

InChI=1/C10H8N2O2S/c11-7-3-6(4-12-5-7)8-1-2-9(15-8)10(13)14/h1-5H,11H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.341 kcal/mol

Physical Properties
Molecular Weight: 220.252 g/mol	logS: -2.01887	SlogP: 2.0905	Reactive groups: 0

Topological Properties
Globularity: 4.28935e-07	Sterimol/B1: 2.1817	Sterimol/B2: 2.1883	Sterimol/B3: 2.60137
Sterimol/B4: 5.4264	Sterimol/L: 13.2757

Surface and Volume Properties
Accessible surface: 400.343	Positive charged surface: 229.17	Negative charged surface: 171.173	Volume: 192
Hydrophobic surface: 222.907	Hydrophilic surface: 177.436

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs01991411
IFLAB-ZINC02458587