MMsINC Database Search


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MMsINC code: MMs00071025

Type: Neutral
Formula: C₁₂H₁₈N₄O₂S

SMILES:

S(=O)(=O)(N)c1ccc(N=NN2CCCCCC2)cc1

InChI:

InChI=1/C12H18N4O2S/c13-19(17,18)12-7-5-11(6-8-12)14-15-16-9-3-1-2-4-10-16/h5-8H,1-4,9-10H2,(H2,13,17,18)/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.388 kcal/mol

Physical Properties
Molecular Weight: 282.368 g/mol	logS: -2.40922	SlogP: 2.2087	Reactive groups: 0

Topological Properties
Globularity: 0.0408171	Sterimol/B1: 2.51711	Sterimol/B2: 3.01833	Sterimol/B3: 3.36231
Sterimol/B4: 5.38166	Sterimol/L: 16.324

Surface and Volume Properties
Accessible surface: 510.142	Positive charged surface: 330.134	Negative charged surface: 180.009	Volume: 256.875
Hydrophobic surface: 376.767	Hydrophilic surface: 133.375

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00071026
ASINEX-ZINC00080373