MMsINC Database Search


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MMsINC code: MMs02159766

Type: Ionized
Formula: C₈H₄N₃O₆S-

SMILES:

S(CC(=O)[O-])c1oc(nn1)-c1oc([N+](=O)[O-])cc1

InChI:

InChI=1/C8H5N3O6S/c12-6(13)3-18-8-10-9-7(17-8)4-1-2-5(16-4)11(14)15/h1-2H,3H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.5463 kcal/mol

Physical Properties
Molecular Weight: 270.201 g/mol	logS: -5.90028	SlogP: 0.0798	Reactive groups: 0

Topological Properties
Globularity: 0.0126232	Sterimol/B1: 2.5448	Sterimol/B2: 2.95224	Sterimol/B3: 2.95308
Sterimol/B4: 6.01794	Sterimol/L: 15.6627

Surface and Volume Properties
Accessible surface: 444.186	Positive charged surface: 142.982	Negative charged surface: 301.204	Volume: 197.5
Hydrophobic surface: 127.759	Hydrophilic surface: 316.427

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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:

MMs02159765
MAYBRIDGE-ZINC02564938