MMsINC Database Search


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MMsINC code: MMs00102236

Type: Neutral
Formula: C₈H₆N₂O₂S

SMILES:

s1c2cc(ccc2nc1N)C(O)=O

InChI:

InChI=1/C8H6N2O2S/c9-8-10-5-2-1-4(7(11)12)3-6(5)13-8/h1-3H,(H2,9,10)(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.6863 kcal/mol

Physical Properties
Molecular Weight: 194.214 g/mol	logS: -2.36201	SlogP: 1.5767	Reactive groups: 0

Topological Properties
Globularity: 1.0581e-07	Sterimol/B1: 2.1834	Sterimol/B2: 2.1866	Sterimol/B3: 2.93071
Sterimol/B4: 5.04822	Sterimol/L: 12.7115

Surface and Volume Properties
Accessible surface: 358.084	Positive charged surface: 192.064	Negative charged surface: 166.021	Volume: 161
Hydrophobic surface: 157.928	Hydrophilic surface: 200.156

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs00102237
ASINEX-ZINC00262655