MMsINC Database Search


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MMsINC code: MMs00007549

Type: Neutral
Formula: C₁₂H₁₂N₂O₄S₂

SMILES:

S(=O)(=O)(NS(=O)(=O)c1ccccc1)c1ccc(N)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-11.2574 kcal/mol

Physical Properties
Molecular Weight: 312.37 g/mol	logS: -3.27333	SlogP: 0.936	Reactive groups: 0

Topological Properties
Globularity: 0.0676761	Sterimol/B1: 3.0973	Sterimol/B2: 3.51459	Sterimol/B3: 4.55673
Sterimol/B4: 4.94618	Sterimol/L: 15.0268

Surface and Volume Properties
Accessible surface: 483.874	Positive charged surface: 234.483	Negative charged surface: 249.391	Volume: 251.5
Hydrophobic surface: 299.772	Hydrophilic surface: 184.102

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.