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MMsINC code: MMs00755136

Type: Neutral
Formula: C₁₃H₁₆N₂O₅S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(cc1)C(=O)NCC(O)=O

InChI:

InChI=1/C13H16N2O5S/c16-12(17)9-14-13(18)10-3-5-11(6-4-10)21(19,20)15-7-1-2-8-15/h3-6H,1-2,7-9H2,(H,14,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2404 kcal/mol

Physical Properties
Molecular Weight: 312.346 g/mol	logS: -1.99279	SlogP: 0.2855	Reactive groups: 0

Topological Properties
Globularity: 0.081052	Sterimol/B1: 2.32299	Sterimol/B2: 3.636	Sterimol/B3: 4.79145
Sterimol/B4: 6.08643	Sterimol/L: 16.2536

Surface and Volume Properties
Accessible surface: 525.223	Positive charged surface: 320.834	Negative charged surface: 204.389	Volume: 268.25
Hydrophobic surface: 320.064	Hydrophilic surface: 205.159

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

MMs00755137
CHEMBRIDGE-ZINC03866350