MMsINC Database Search


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MMsINC code: MMs00072274

Type: Ionized
Formula: C₁₀H₉N₂O₅S-

SMILES:

S1CC(NC1c1cc([N+](=O)[O-])c(O)cc1)C(=O)[O-]

InChI:

InChI=1/C10H10N2O5S/c13-8-2-1-5(3-7(8)12(16)17)9-11-6(4-18-9)10(14)15/h1-3,6,9,11,13H,4H2,(H,14,15)/p-1/t6-,9+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5327 kcal/mol

Physical Properties
Molecular Weight: 269.257 g/mol	logS: -2.8314	SlogP: -0.1506	Reactive groups: 0

Topological Properties
Globularity: 0.075123	Sterimol/B1: 2.50504	Sterimol/B2: 3.36876	Sterimol/B3: 4.14871
Sterimol/B4: 6.68962	Sterimol/L: 13.2671

Surface and Volume Properties
Accessible surface: 431.34	Positive charged surface: 178.068	Negative charged surface: 253.272	Volume: 212.375
Hydrophobic surface: 181.095	Hydrophilic surface: 250.245

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

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:

MMs00072273
ASINEX-ZINC00085504