MMsINC Database Search


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

MMsINC code: MMs01332795

Type: Neutral
Formula: C₁₂H₁₃N₃O₄S₄

SMILES:

s1cccc1S(=O)(=O)N/C(/SC)=N/S(=O)(=O)c1ccc(N)cc1

InChI:

InChI=1/C12H13N3O4S4/c1-20-12(15-23(18,19)11-3-2-8-21-11)14-22(16,17)10-6-4-9(13)5-7-10/h2-8H,13H2,1H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6459 kcal/mol

Physical Properties
Molecular Weight: 391.517 g/mol	logS: -4.68551	SlogP: 1.7165	Reactive groups: 0

Topological Properties
Globularity: 0.1244	Sterimol/B1: 2.35298	Sterimol/B2: 3.16629	Sterimol/B3: 5.7822
Sterimol/B4: 6.73367	Sterimol/L: 15.972

Surface and Volume Properties
Accessible surface: 570.03	Positive charged surface: 260.423	Negative charged surface: 309.606	Volume: 303.375
Hydrophobic surface: 366.719	Hydrophilic surface: 203.311

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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: no related molecules available.