MMsINC Database Search


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

MMsINC code: MMs00016820

Type: Ionized
Formula: C₆H₅N₂O₅S-

SMILES:

S(=O)(=O)([O-])c1cc([N+](=O)[O-])c(N)cc1

InChI:

InChI=1/C6H6N2O5S/c7-5-2-1-4(14(11,12)13)3-6(5)8(9)10/h1-3H,7H2,(H,11,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4789 kcal/mol

Physical Properties
Molecular Weight: 217.181 g/mol	logS: -2.01758	SlogP: 0.0811	Reactive groups: 0

Topological Properties
Globularity: 0.0319284	Sterimol/B1: 2.75942	Sterimol/B2: 2.84169	Sterimol/B3: 3.15732
Sterimol/B4: 6.22028	Sterimol/L: 10.3641

Surface and Volume Properties
Accessible surface: 348.604	Positive charged surface: 112.42	Negative charged surface: 236.183	Volume: 151.875
Hydrophobic surface: 108.337	Hydrophilic surface: 240.267

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs00016819
ACROSORGANICS-ZINC04244892