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MMsINC code: MMs01991414

Type: Neutral
Formula: C₁₀H₈N₂O₂S

SMILES:

s1c(ccc1C(O)=O)-c1cnccc1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8405 kcal/mol

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

Topological Properties
Globularity: 0.0435675	Sterimol/B1: 2.097	Sterimol/B2: 2.49656	Sterimol/B3: 3.51429
Sterimol/B4: 5.43451	Sterimol/L: 13.2737

Surface and Volume Properties
Accessible surface: 403.792	Positive charged surface: 237.465	Negative charged surface: 166.327	Volume: 190.75
Hydrophobic surface: 240.485	Hydrophilic surface: 163.307

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

MMs01991415
IFLAB-ZINC02458591