MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00375160

Type: Ionized
Formula: C₁₅H₁₆N₃O₃S-

SMILES:

S(=O)(=O)([O-])c1c2c(cccc2)c(N=NN2CCCCC2)cc1

InChI:

InChI=1/C15H17N3O3S/c19-22(20,21)15-9-8-14(12-6-2-3-7-13(12)15)16-17-18-10-4-1-5-11-18/h2-3,6-9H,1,4-5,10-11H2,(H,19,20,21)/p-1/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2876 kcal/mol

Physical Properties
Molecular Weight: 318.377 g/mol	logS: -3.98031	SlogP: 3.2285	Reactive groups: 0

Topological Properties
Globularity: 0.0637116	Sterimol/B1: 2.54102	Sterimol/B2: 3.63186	Sterimol/B3: 3.6618
Sterimol/B4: 8.08602	Sterimol/L: 15.3609

Surface and Volume Properties
Accessible surface: 535.823	Positive charged surface: 300.786	Negative charged surface: 225.905	Volume: 283
Hydrophobic surface: 431.883	Hydrophilic surface: 103.94

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00375159
ASINEX-ZINC04831843