MMsINC Database Search


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MMsINC code: MMs02231438

Type: Ionized
Formula: C₉H₉N₂O₆S-

SMILES:

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

InChI:

InChI=1/C9H10N2O6S/c10-8(9(12)13)5-18(16,17)7-3-1-6(2-4-7)11(14)15/h1-4,8H,5,10H2,(H,12,13)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.105 kcal/mol

Physical Properties
Molecular Weight: 273.245 g/mol	logS: -2.26345	SlogP: -1.5543	Reactive groups: 0

Topological Properties
Globularity: 0.112693	Sterimol/B1: 2.64407	Sterimol/B2: 3.84336	Sterimol/B3: 4.21478
Sterimol/B4: 4.83607	Sterimol/L: 12.967

Surface and Volume Properties
Accessible surface: 432.392	Positive charged surface: 160.66	Negative charged surface: 271.732	Volume: 208.875
Hydrophobic surface: 166.75	Hydrophilic surface: 265.642

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs02231437
NCID-ZINC01571296