MMsINC Database Search


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MMsINC code: MMs01991415

Type: Ionized
Formula: C₁₀H₇N₂O₂S-

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)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4675 kcal/mol

Physical Properties
Molecular Weight: 219.244 g/mol	logS: -2.27932	SlogP: 0.7558	Reactive groups: 0

Topological Properties
Globularity: 0.0705344	Sterimol/B1: 2.21168	Sterimol/B2: 2.82136	Sterimol/B3: 4.26901
Sterimol/B4: 5.16963	Sterimol/L: 13.27

Surface and Volume Properties
Accessible surface: 395.65	Positive charged surface: 213.64	Negative charged surface: 182.009	Volume: 189
Hydrophobic surface: 235.912	Hydrophilic surface: 159.738

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:

MMs01991414
IFLAB-ZINC02458591