MMsINC Database Search


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MMsINC code: MMs00115085

Type: Neutral
Formula: C₈H₁₂N₄O₂S

SMILES:

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

InChI:

InChI=1/C8H12N4O2S/c1-12(2)11-10-7-3-5-8(6-4-7)15(9,13)14/h3-6H,1-2H3,(H2,9,13,14)/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4141 kcal/mol

Physical Properties
Molecular Weight: 228.276 g/mol	logS: -1.4533	SlogP: 0.8943	Reactive groups: 0

Topological Properties
Globularity: 0.0347247	Sterimol/B1: 2.82693	Sterimol/B2: 2.94494	Sterimol/B3: 3.0485
Sterimol/B4: 4.72867	Sterimol/L: 14.1116

Surface and Volume Properties
Accessible surface: 440.999	Positive charged surface: 290.025	Negative charged surface: 150.974	Volume: 199.5
Hydrophobic surface: 308.847	Hydrophilic surface: 132.152

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00115086
ASINEX-ZINC00306299