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ALFAAESAR-ZINC01684356

MMsINC code: MMs00021823

Type: Neutral
Formula: C₈H₅NO₂S

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)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0532 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 179.199 g/mol	logS: -2.53787	SlogP: 2.1191	Reactive groups: 1

Topological Properties
Globularity: 1.40941e-07	Sterimol/B1: 2.33254	Sterimol/B2: 2.33346	Sterimol/B3: 2.54843
Sterimol/B4: 5.29834	Sterimol/L: 12.9837

Surface and Volume Properties
Accessible surface: 348.025	Positive charged surface: 149.57	Negative charged surface: 198.455	Volume: 157.125
Hydrophobic surface: 140.714	Hydrophilic surface: 207.311

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs00021824
ALFAAESAR-ZINC01684356