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MMsINC code: MMs03210943

Type: Neutral
Formula: C₁₂H₁₆N₂O₄S

SMILES:

SCC(N)C(=O)NC(Cc1ccc(O)cc1)C(O)=O

InChI:

InChI=1/C12H16N2O4S/c13-9(6-19)11(16)14-10(12(17)18)5-7-1-3-8(15)4-2-7/h1-4,9-10,15,19H,5-6,13H2,(H,14,16)(H,17,18)/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.0236 kcal/mol

Physical Properties
Molecular Weight: 284.336 g/mol	logS: -1.90619	SlogP: -0.23883	Reactive groups: 1

Topological Properties
Globularity: 0.137412	Sterimol/B1: 2.24599	Sterimol/B2: 3.85832	Sterimol/B3: 4.74629
Sterimol/B4: 6.81112	Sterimol/L: 13.6785

Surface and Volume Properties
Accessible surface: 506.907	Positive charged surface: 302.318	Negative charged surface: 204.59	Volume: 255.125
Hydrophobic surface: 241.188	Hydrophilic surface: 265.719

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs03210944
PUBCHEM-ZINC05138940