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ACROSORGANICS-ZINC01683794

MMsINC code: MMs00010868

Type: Ionized
Formula: C₈H₄NO₂S-

SMILES:

S=C=Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C8H5NO2S/c10-8(11)6-1-3-7(4-2-6)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)=25.7296 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: 5.81606e-08	Sterimol/B1: 2.3314	Sterimol/B2: 2.3346	Sterimol/B3: 2.78629
Sterimol/B4: 4.879	Sterimol/L: 12.8001

Surface and Volume Properties
Accessible surface: 350.58	Positive charged surface: 123.903	Negative charged surface: 226.677	Volume: 155.5
Hydrophobic surface: 144.818	Hydrophilic surface: 205.762

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:

MMs00010867
ACROSORGANICS-ZINC01683794