MMsINC Database Search


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MMsINC code: MMs00071026

Type: Ionized
Formula: C₁₂H₁₇N₄O₂S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(N=NN2CCCCCC2)cc1

InChI:

InChI=1/C12H17N4O2S/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,(H-,13,17,18)/q-1/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5725 kcal/mol

Physical Properties
Molecular Weight: 281.36 g/mol	logS: -2.43361	SlogP: 2.5329	Reactive groups: 0

Topological Properties
Globularity: 0.0816686	Sterimol/B1: 2.37566	Sterimol/B2: 2.95018	Sterimol/B3: 4.34863
Sterimol/B4: 5.26019	Sterimol/L: 15.4328

Surface and Volume Properties
Accessible surface: 512.327	Positive charged surface: 310.743	Negative charged surface: 201.584	Volume: 255.25
Hydrophobic surface: 406.691	Hydrophilic surface: 105.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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:

Parent related molecule:

MMs00071025
ASINEX-ZINC00080373