MMsINC Database Search


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MMsINC code: MMs02494270

Type: Neutral
Formula: C₁₂H₁₂N₂O₄S₂

SMILES:

S(ON)(=O)c1ccc(cc1)-c1ccc(S(ON)=O)cc1

InChI:

InChI=1/C12H12N2O4S2/c13-17-19(15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16)18-14/h1-8H,13-14H2/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=132.622 kcal/mol

Physical Properties
Molecular Weight: 312.37 g/mol	logS: -5.07256	SlogP: 1.1794	Reactive groups: 0

Topological Properties
Globularity: 0.0155172	Sterimol/B1: 2.72815	Sterimol/B2: 2.89479	Sterimol/B3: 3.09643
Sterimol/B4: 5.59773	Sterimol/L: 18.4439

Surface and Volume Properties
Accessible surface: 522.699	Positive charged surface: 290.625	Negative charged surface: 221.003	Volume: 255.375
Hydrophobic surface: 265.435	Hydrophilic surface: 257.264

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.