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ALFAAESAR-ZINC01684356

MMsINC code: MMs00021824

Type: Ionized
Formula: C₈H₄NO₂S-

SMILES:

S=C=Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C8H5NO2S/c10-8(11)6-2-1-3-7(4-6)9-5-12/h1-4H,(H,10,11)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9605 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 178.191 g/mol	logS: -2.79832	SlogP: 0.7844	Reactive groups: 1

Topological Properties
Globularity: 1.07474e-05	Sterimol/B1: 2.31004	Sterimol/B2: 2.35596	Sterimol/B3: 2.569
Sterimol/B4: 5.74223	Sterimol/L: 12.7857

Surface and Volume Properties
Accessible surface: 346.077	Positive charged surface: 120.358	Negative charged surface: 225.719	Volume: 154.5
Hydrophobic surface: 141.448	Hydrophilic surface: 204.629

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs00021823
ALFAAESAR-ZINC01684356