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MMsINC code: MMs02643211

Type: Neutral
Formula: C₁₃H₁₆N₂O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc2c([nH]cc2C(O)=O)cc1

InChI:

InChI=1/C13H16N2O4S/c1-3-15(4-2)20(18,19)9-5-6-12-10(7-9)11(8-14-12)13(16)17/h5-8,14H,3-4H2,1-2H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.9279 kcal/mol

Physical Properties
Molecular Weight: 296.347 g/mol	logS: -2.21216	SlogP: 1.8966	Reactive groups: 0

Topological Properties
Globularity: 0.0894855	Sterimol/B1: 2.37022	Sterimol/B2: 2.54347	Sterimol/B3: 5.37451
Sterimol/B4: 7.01458	Sterimol/L: 13.8677

Surface and Volume Properties
Accessible surface: 486.345	Positive charged surface: 276.564	Negative charged surface: 205.728	Volume: 260.5
Hydrophobic surface: 253.889	Hydrophilic surface: 232.456

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs02643212
PUBCHEM-ZINC00235682