MMsINC Database Search


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MMsINC code: MMs02665009

Type: Neutral
Formula: C₁₂H₁₁N₃O₄S

SMILES:

S(=O)(=O)(Nc1ncccc1C)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C12H11N3O4S/c1-9-5-4-8-13-12(9)14-20(18,19)11-7-3-2-6-10(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)=43.1454 kcal/mol

Physical Properties
Molecular Weight: 293.303 g/mol	logS: -3.05054	SlogP: 2.09902	Reactive groups: 0

Topological Properties
Globularity: 0.188837	Sterimol/B1: 3.26653	Sterimol/B2: 3.40501	Sterimol/B3: 4.93493
Sterimol/B4: 6.18374	Sterimol/L: 11.6783

Surface and Volume Properties
Accessible surface: 454.238	Positive charged surface: 222.717	Negative charged surface: 231.52	Volume: 240.625
Hydrophobic surface: 328.399	Hydrophilic surface: 125.839

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.