MMsINC Database Search


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MMsINC code: MMs03187873

Type: Ionized
Formula: C₉H₉N₂O₆S-

SMILES:

S(=O)(=O)(NC(C(=O)[O-])C)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C9H10N2O6S/c1-6(9(12)13)10-18(16,17)8-4-2-7(3-5-8)11(14)15/h2-6,10H,1H3,(H,12,13)/p-1/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.8743 kcal/mol

Physical Properties
Molecular Weight: 273.245 g/mol	logS: -2.59659	SlogP: -0.9885	Reactive groups: 0

Topological Properties
Globularity: 0.184962	Sterimol/B1: 3.42767	Sterimol/B2: 3.73615	Sterimol/B3: 4.23342
Sterimol/B4: 5.70882	Sterimol/L: 12.5507

Surface and Volume Properties
Accessible surface: 424.015	Positive charged surface: 157.73	Negative charged surface: 266.285	Volume: 209.375
Hydrophobic surface: 178.48	Hydrophilic surface: 245.535

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
Chiral centers: 1

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:

MMs03187872
PUBCHEM-ZINC04984979