MMsINC Database Search


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MMsINC code: MMs03077445

Type: Neutral
Formula: C₁₂H₁₁N₃O₄S

SMILES:

S(=O)(=O)(Nc1nccc(c1)C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C12H11N3O4S/c1-9-6-7-13-12(8-9)14-20(18,19)11-5-3-2-4-10(11)15(16)17/h2-8H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5568 kcal/mol

Physical Properties
Molecular Weight: 293.303 g/mol	logS: -3.36399	SlogP: 2.09902	Reactive groups: 0

Topological Properties
Globularity: 0.173718	Sterimol/B1: 2.99972	Sterimol/B2: 4.41912	Sterimol/B3: 4.49237
Sterimol/B4: 5.50723	Sterimol/L: 12.561

Surface and Volume Properties
Accessible surface: 464.561	Positive charged surface: 232.749	Negative charged surface: 231.812	Volume: 241.125
Hydrophobic surface: 329.269	Hydrophilic surface: 135.292

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	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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Ions/Tautomers related molecules: no related molecules available.