MMsINC Database Search


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MMsINC code: MMs00115091

Type: Neutral
Formula: C₁₁H₁₆N₄O₂S

SMILES:

S(=O)(=O)(N)c1ccc(N=NN2CCCCC2)cc1

InChI:

InChI=1/C11H16N4O2S/c12-18(16,17)11-6-4-10(5-7-11)13-14-15-8-2-1-3-9-15/h4-7H,1-3,8-9H2,(H2,12,16,17)/b14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.7551 kcal/mol

Physical Properties
Molecular Weight: 268.341 g/mol	logS: -2.20745	SlogP: 1.8186	Reactive groups: 0

Topological Properties
Globularity: 0.0453592	Sterimol/B1: 2.48708	Sterimol/B2: 2.67542	Sterimol/B3: 3.66985
Sterimol/B4: 5.27871	Sterimol/L: 15.5454

Surface and Volume Properties
Accessible surface: 498.19	Positive charged surface: 318.557	Negative charged surface: 179.633	Volume: 240.75
Hydrophobic surface: 364.58	Hydrophilic surface: 133.61

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

MMs00115092
ASINEX-ZINC00306314