MMsINC Database Search


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

MMsINC code: MMs01088791

Type: Neutral
Formula: C₉H₇N₃O₂S₂

SMILES:

s1c2c(cccc2)c(SC(N)=N)c1[N+](=O)[O-]

InChI:

InChI=1/C9H7N3O2S2/c10-9(11)16-7-5-3-1-2-4-6(5)15-8(7)12(13)14/h1-4H,(H3,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4798 kcal/mol

Physical Properties
Molecular Weight: 253.306 g/mol	logS: -5.54348	SlogP: 2.79507	Reactive groups: 0

Topological Properties
Globularity: 0.0912613	Sterimol/B1: 2.47623	Sterimol/B2: 3.13486	Sterimol/B3: 3.80091
Sterimol/B4: 7.40722	Sterimol/L: 11.5233

Surface and Volume Properties
Accessible surface: 417.709	Positive charged surface: 179.557	Negative charged surface: 235.134	Volume: 204.5
Hydrophobic surface: 233.829	Hydrophilic surface: 183.88

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.