MMsINC Database Search


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MMsINC code: MMs02332749

Type: Neutral
Formula: C₁₁H₁₂N₂O₄S₂+2

SMILES:

S(=O)(=O)([n+]1ccccc1)CS(=O)(=O)[n+]1ccccc1

InChI:

InChI=1/C11H12N2O4S2/c14-18(15,12-7-3-1-4-8-12)11-19(16,17)13-9-5-2-6-10-13/h1-10H,11H2/q+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3574 kcal/mol

Physical Properties
Molecular Weight: 300.359 g/mol	logS: -0.55386	SlogP: -0.7249	Reactive groups: 0

Topological Properties
Globularity: 0.123062	Sterimol/B1: 3.34853	Sterimol/B2: 3.5846	Sterimol/B3: 4.14559
Sterimol/B4: 5.5038	Sterimol/L: 13.5416

Surface and Volume Properties
Accessible surface: 461.396	Positive charged surface: 262.076	Negative charged surface: 199.321	Volume: 240.75
Hydrophobic surface: 323.201	Hydrophilic surface: 138.195

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 2
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.