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MMsINC code: MMs01998240

Type: Neutral
Formula: C₁₃H₁₂N₂O₇S₂

SMILES:

S(=O)(=O)(Nc1ccc(S(=O)(=O)N)cc1)c1cc(C(O)=O)c(O)cc1

InChI:

InChI=1/C13H12N2O7S2/c14-23(19,20)9-3-1-8(2-4-9)15-24(21,22)10-5-6-12(16)11(7-10)13(17)18/h1-7,15-16H,(H,17,18)(H2,14,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.14 kcal/mol

Physical Properties
Molecular Weight: 372.378 g/mol	logS: -2.88078	SlogP: 0.5386	Reactive groups: 0

Topological Properties
Globularity: 0.150613	Sterimol/B1: 2.46935	Sterimol/B2: 4.23386	Sterimol/B3: 5.48372
Sterimol/B4: 5.54229	Sterimol/L: 15.1793

Surface and Volume Properties
Accessible surface: 540.642	Positive charged surface: 274.545	Negative charged surface: 266.097	Volume: 284.625
Hydrophobic surface: 196.437	Hydrophilic surface: 344.205

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 7	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

MMs01998241
IFLAB-ZINC02710650