MMsINC Database Search


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MMsINC code: MMs02446446

Type: Neutral
Formula: C₈H₉N₃O₂S

SMILES:

S(=O)(=O)(N=[N+]=[N-])CCc1ccccc1

InChI:

InChI=1/C8H9N3O2S/c9-10-11-14(12,13)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.16362 kcal/mol

Physical Properties
Molecular Weight: 211.245 g/mol	logS: -1.80912	SlogP: 1.86917	Reactive groups: 1

Topological Properties
Globularity: 0.0680664	Sterimol/B1: 2.4832	Sterimol/B2: 3.48479	Sterimol/B3: 3.61748
Sterimol/B4: 3.61793	Sterimol/L: 14.3136

Surface and Volume Properties
Accessible surface: 404.518	Positive charged surface: 160.263	Negative charged surface: 244.255	Volume: 177.75
Hydrophobic surface: 245.674	Hydrophilic surface: 158.844

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.