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IBS-ZINC04834651

MMsINC code: MMs01899747

Type: Neutral
Formula: C₈H₇NO₂S

SMILES:

S=C(Cc1cccnc1)C(O)=O

InChI:

InChI=1/C8H7NO2S/c10-8(11)7(12)4-6-2-1-3-9-5-6/h1-3,5H,4H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.0194 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 181.215 g/mol	logS: -1.74224	SlogP: 1.07857	Reactive groups: 0

Topological Properties
Globularity: 0.104807	Sterimol/B1: 2.50659	Sterimol/B2: 3.17141	Sterimol/B3: 3.99633
Sterimol/B4: 4.70148	Sterimol/L: 11.9691

Surface and Volume Properties
Accessible surface: 355.075	Positive charged surface: 210.706	Negative charged surface: 144.369	Volume: 160.25
Hydrophobic surface: 187.358	Hydrophilic surface: 167.717

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

MMs01899748
IBS-ZINC04834651