MMsINC Database Search


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

MMsINC code: MMs02478788

Type: Neutral
Formula: C₁₃H₁₄N₄O₂S₂

SMILES:

S(C)c1cc(N)ccc1N=Nc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C13H14N4O2S2/c1-20-13-8-9(14)2-7-12(13)17-16-10-3-5-11(6-4-10)21(15,18)19/h2-8H,14H2,1H3,(H2,15,18,19)/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3928 kcal/mol

Physical Properties
Molecular Weight: 322.413 g/mol	logS: -4.24657	SlogP: 3.0535	Reactive groups: 0

Topological Properties
Globularity: 0.016788	Sterimol/B1: 2.56098	Sterimol/B2: 2.78788	Sterimol/B3: 3.2096
Sterimol/B4: 7.7728	Sterimol/L: 16.73

Surface and Volume Properties
Accessible surface: 546.319	Positive charged surface: 285.871	Negative charged surface: 260.447	Volume: 276.25
Hydrophobic surface: 319.975	Hydrophilic surface: 226.344

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02478789
NCID-ZINC05597162