MMsINC Database Search


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

MMsINC code: MMs02885163

Type: Ionized
Formula: C₈H₈N₃O₃S₂-

SMILES:

S\1c2cc(S(=O)(=O)[O-])ccc2N(C)/C/1=N\N

InChI:

InChI=1/C8H9N3O3S2/c1-11-6-3-2-5(16(12,13)14)4-7(6)15-8(11)10-9/h2-4H,9H2,1H3,(H,12,13,14)/p-1/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5317 kcal/mol

Physical Properties
Molecular Weight: 258.302 g/mol	logS: -2.41375	SlogP: 0.3623	Reactive groups: 0

Topological Properties
Globularity: 0.0289321	Sterimol/B1: 2.39158	Sterimol/B2: 2.87444	Sterimol/B3: 3.00184
Sterimol/B4: 5.94018	Sterimol/L: 13.0977

Surface and Volume Properties
Accessible surface: 412.231	Positive charged surface: 184.074	Negative charged surface: 228.157	Volume: 200.625
Hydrophobic surface: 165.041	Hydrophilic surface: 247.19

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

MMs02885162
PUBCHEM-ZINC02318440