MMsINC Database Search


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MMsINC code: MMs02157943

Type: Neutral
Formula: C₁₂H₈N₂O₅S

SMILES:

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

InChI:

InChI=1/C12H8N2O5S/c15-13(16)9-5-1-3-7-11(9)20(19)12-8-4-2-6-10(12)14(17)18/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.167 kcal/mol

Physical Properties
Molecular Weight: 292.271 g/mol	logS: -5.07937	SlogP: 2.6697	Reactive groups: 0

Topological Properties
Globularity: 0.192885	Sterimol/B1: 3.73966	Sterimol/B2: 4.10951	Sterimol/B3: 4.68592
Sterimol/B4: 4.72418	Sterimol/L: 12.2791

Surface and Volume Properties
Accessible surface: 441.879	Positive charged surface: 167.598	Negative charged surface: 274.281	Volume: 230.875
Hydrophobic surface: 281.993	Hydrophilic surface: 159.886

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.