MMsINC Database Search


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MMsINC code: MMs01728824

Type: Ionized
Formula: C₁₃H₉N₂O₄S-

SMILES:

S(Nc1cc(ccc1)C(=O)[O-])c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C13H10N2O4S/c16-13(17)9-4-3-5-10(8-9)14-20-12-7-2-1-6-11(12)15(18)19/h1-8,14H,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3308 kcal/mol

Physical Properties
Molecular Weight: 289.291 g/mol	logS: -4.94751	SlogP: 2.0775	Reactive groups: 0

Topological Properties
Globularity: 0.113521	Sterimol/B1: 2.26553	Sterimol/B2: 3.76841	Sterimol/B3: 4.93254
Sterimol/B4: 5.52705	Sterimol/L: 13.5982

Surface and Volume Properties
Accessible surface: 483.099	Positive charged surface: 178.496	Negative charged surface: 304.602	Volume: 244.5
Hydrophobic surface: 319.938	Hydrophilic surface: 163.161

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

MMs01728823
IBS-ZINC00047698