MMsINC Database Search


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MMsINC code: MMs00021319

Type: Neutral
Formula: C₁₂H₈N₂O₆S

SMILES:

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

InChI:

InChI=1/C12H8N2O6S/c15-13(16)9-1-5-11(6-2-9)21(19,20)12-7-3-10(4-8-12)14(17)18/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.3241 kcal/mol

Physical Properties
Molecular Weight: 308.27 g/mol	logS: -4.92989	SlogP: 2.3358	Reactive groups: 0

Topological Properties
Globularity: 0.153748	Sterimol/B1: 2.42161	Sterimol/B2: 3.46082	Sterimol/B3: 4.76432
Sterimol/B4: 4.81578	Sterimol/L: 14.2734

Surface and Volume Properties
Accessible surface: 474.197	Positive charged surface: 144.958	Negative charged surface: 329.239	Volume: 236.375
Hydrophobic surface: 252.189	Hydrophilic surface: 222.008

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.