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MMsINC code: MMs01991409

Type: Ionized
Formula: C₁₀H₇N₂O₂S-

SMILES:

s1c(ccc1C(=O)[O-])-c1nccc(N)c1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.9857 kcal/mol

Physical Properties
Molecular Weight: 219.244 g/mol	logS: -2.24812	SlogP: 0.7558	Reactive groups: 0

Topological Properties
Globularity: 6.0839e-06	Sterimol/B1: 2.1675	Sterimol/B2: 2.2025	Sterimol/B3: 2.92212
Sterimol/B4: 5.57188	Sterimol/L: 13.3793

Surface and Volume Properties
Accessible surface: 402.317	Positive charged surface: 202.052	Negative charged surface: 200.265	Volume: 189.375
Hydrophobic surface: 232.328	Hydrophilic surface: 169.989

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs01991408
IFLAB-ZINC02458584