MMsINC Database Search


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

MMsINC code: MMs02370183

Type: Neutral
Formula: C₈H₉N₃O₃S₂

SMILES:

S\1c2c(N(C)/C/1=N\N)cc(S(O)(=O)=O)cc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2902 kcal/mol

Physical Properties
Molecular Weight: 259.31 g/mol	logS: -2.34223	SlogP: 0.1392	Reactive groups: 0

Topological Properties
Globularity: 0.0305786	Sterimol/B1: 2.66201	Sterimol/B2: 2.68606	Sterimol/B3: 2.92824
Sterimol/B4: 6.19279	Sterimol/L: 12.9274

Surface and Volume Properties
Accessible surface: 416.203	Positive charged surface: 202.088	Negative charged surface: 214.115	Volume: 199
Hydrophobic surface: 165.797	Hydrophilic surface: 250.406

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs02370184
NCID-ZINC01767447