MMsINC Database Search


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MMsINC code: MMs02370184

Type: Ionized
Formula: C₈H₈N₃O₃S₂-

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)/p-1/b10-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2238 kcal/mol

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

Topological Properties
Globularity: 0.0334489	Sterimol/B1: 2.63678	Sterimol/B2: 2.73269	Sterimol/B3: 3.09577
Sterimol/B4: 6.25102	Sterimol/L: 13.0907

Surface and Volume Properties
Accessible surface: 416.685	Positive charged surface: 185.499	Negative charged surface: 231.186	Volume: 200
Hydrophobic surface: 168.199	Hydrophilic surface: 248.486

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:

MMs02370183
NCID-ZINC01767447