MMsINC Database Search


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MMsINC code: MMs01991492

Type: Neutral
Formula: C₁₃H₁₂N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc(ncc1)C(O)=O)c1ccc(cc1)C

InChI:

InChI=1/C13H12N2O4S/c1-9-2-4-11(5-3-9)20(18,19)15-10-6-7-14-12(8-10)13(16)17/h2-8H,1H3,(H,14,15)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.1518 kcal/mol

Physical Properties
Molecular Weight: 292.315 g/mol	logS: -2.38482	SlogP: 1.88902	Reactive groups: 0

Topological Properties
Globularity: 0.202807	Sterimol/B1: 2.88556	Sterimol/B2: 3.95593	Sterimol/B3: 4.08952
Sterimol/B4: 7.39308	Sterimol/L: 12.7775

Surface and Volume Properties
Accessible surface: 490.335	Positive charged surface: 271.09	Negative charged surface: 219.245	Volume: 249.625
Hydrophobic surface: 289.978	Hydrophilic surface: 200.357

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs01991493
IFLAB-ZINC02458709