MMsINC Database Search


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MMsINC code: MMs02370621

Type: Neutral
Formula: C₆H₉N₃O₂S

SMILES:

S(=O)(=O)(NN)c1ccc(N)cc1

InChI:

InChI=1/C6H9N3O2S/c7-5-1-3-6(4-2-5)12(10,11)9-8/h1-4,9H,7-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.3491 kcal/mol

Physical Properties
Molecular Weight: 187.223 g/mol	logS: -1.3123	SlogP: -0.5792	Reactive groups: 0

Topological Properties
Globularity: 0.127576	Sterimol/B1: 2.61174	Sterimol/B2: 2.87358	Sterimol/B3: 3.94978
Sterimol/B4: 4.75742	Sterimol/L: 10.4869

Surface and Volume Properties
Accessible surface: 353.007	Positive charged surface: 198.257	Negative charged surface: 154.75	Volume: 153
Hydrophobic surface: 134.448	Hydrophilic surface: 218.559

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: no related molecules available.