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MMsINC code: MMs02818501

Type: Neutral
Formula: C₁₂H₁₂N₂O₆S₂

SMILES:

S(O)(=O)(=O)c1cc(ccc1N)-c1cc(S(O)(=O)=O)c(N)cc1

InChI:

InChI=1/C12H12N2O6S2/c13-9-3-1-7(5-11(9)21(15,16)17)8-2-4-10(14)12(6-8)22(18,19)20/h1-6H,13-14H2,(H,15,16,17)(H,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4731 kcal/mol

Physical Properties
Molecular Weight: 344.368 g/mol	logS: -3.35316	SlogP: -0.12	Reactive groups: 0

Topological Properties
Globularity: 0.0163795	Sterimol/B1: 2.62053	Sterimol/B2: 3.04029	Sterimol/B3: 3.16533
Sterimol/B4: 6.32363	Sterimol/L: 14.4882

Surface and Volume Properties
Accessible surface: 509.151	Positive charged surface: 221.713	Negative charged surface: 276.367	Volume: 256
Hydrophobic surface: 186.297	Hydrophilic surface: 322.854

Pharmacophoric Properties
Hydrogen bond donors: 8	Hydrogen bond acceptors: 6	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

MMs02818502
PUBCHEM-ZINC01672824