MMsINC Database Search


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MMsINC code: MMs00259196

Type: Neutral
Formula: C₁₂H₁₃N₃O₃S

SMILES:

S(O)(=O)(=O)c1c2c(cccc2)c(N=NN(C)C)cc1

InChI:

InChI=1/C12H13N3O3S/c1-15(2)14-13-11-7-8-12(19(16,17)18)10-6-4-3-5-9(10)11/h3-8H,1-2H3,(H,16,17,18)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4195 kcal/mol

Physical Properties
Molecular Weight: 279.32 g/mol	logS: -3.15464	SlogP: 2.0811	Reactive groups: 0

Topological Properties
Globularity: 0.0177739	Sterimol/B1: 2.5226	Sterimol/B2: 3.34291	Sterimol/B3: 4.61845
Sterimol/B4: 5.59393	Sterimol/L: 13.8878

Surface and Volume Properties
Accessible surface: 483.838	Positive charged surface: 285.618	Negative charged surface: 187.599	Volume: 239.75
Hydrophobic surface: 373.792	Hydrophilic surface: 110.046

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00259197
ASINEX-ZINC01856874