MMsINC Database Search


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MMsINC code: MMs02213486

Type: Ionized
Formula: C₉H₉N₂O₆S-

SMILES:

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

InChI:

InChI=1/C9H10N2O6S/c12-9(13)5-6-10-18(16,17)8-3-1-7(2-4-8)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)=6.98031 kcal/mol

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

Topological Properties
Globularity: 0.156271	Sterimol/B1: 2.39338	Sterimol/B2: 4.55692	Sterimol/B3: 4.70334
Sterimol/B4: 5.10027	Sterimol/L: 12.584

Surface and Volume Properties
Accessible surface: 449.063	Positive charged surface: 168.873	Negative charged surface: 280.19	Volume: 212.875
Hydrophobic surface: 181.129	Hydrophilic surface: 267.934

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

search links for this molecule:

Parent related molecule:

MMs02213485
NCID-ZINC00123592