MMsINC Database Search


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MMsINC code: MMs00079244

Type: Ionized
Formula: C₉H₉N₂O₆S-

SMILES:

S(=O)(=O)(NCCC(=O)[O-])c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C9H10N2O6S/c12-9(13)5-6-10-18(16,17)8-4-2-1-3-7(8)11(14)15/h1-4,10H,5-6H2,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.50509 kcal/mol

Physical Properties
Molecular Weight: 273.245 g/mol	logS: -2.1513	SlogP: -0.9869	Reactive groups: 0

Topological Properties
Globularity: 0.200527	Sterimol/B1: 2.55778	Sterimol/B2: 3.19765	Sterimol/B3: 5.41184
Sterimol/B4: 5.9792	Sterimol/L: 12.404

Surface and Volume Properties
Accessible surface: 433.679	Positive charged surface: 169.156	Negative charged surface: 264.522	Volume: 210.75
Hydrophobic surface: 197.552	Hydrophilic surface: 236.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Parent related molecule:

MMs00079243
ASINEX-ZINC00126180