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MMsINC code: MMs02444820

Type: Ionized
Formula: C₆H₅N₂O₅S-

SMILES:

S(=O)(=O)([O-])c1cc(N)ccc1[N+](=O)[O-]

InChI:

InChI=1/C6H6N2O5S/c7-4-1-2-5(8(9)10)6(3-4)14(11,12)13/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)=32.0278 kcal/mol

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

Topological Properties
Globularity: 0.0598139	Sterimol/B1: 2.78455	Sterimol/B2: 3.03434	Sterimol/B3: 3.13905
Sterimol/B4: 6.00612	Sterimol/L: 9.87708

Surface and Volume Properties
Accessible surface: 343.789	Positive charged surface: 117.355	Negative charged surface: 226.434	Volume: 153.625
Hydrophobic surface: 107.152	Hydrophilic surface: 236.637

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:

MMs02444819
NCID-ZINC05158999