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MMsINC code: MMs03506615

Type: Neutral
Formula: C₁₆H₁₉NO₄S

SMILES:

S(C(=O)c1ccccc1)CC(C(=O)N1CCCC1C(O)=O)C

InChI:

InChI=1/C16H19NO4S/c1-11(10-22-16(21)12-6-3-2-4-7-12)14(18)17-9-5-8-13(17)15(19)20/h2-4,6-7,11,13H,5,8-10H2,1H3,(H,19,20)/t11-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0085 kcal/mol

Physical Properties
Molecular Weight: 321.397 g/mol	logS: -3.43612	SlogP: 2.2717	Reactive groups: 0

Topological Properties
Globularity: 0.0316992	Sterimol/B1: 2.22004	Sterimol/B2: 3.09943	Sterimol/B3: 4.53425
Sterimol/B4: 5.43588	Sterimol/L: 17.7058

Surface and Volume Properties
Accessible surface: 565.447	Positive charged surface: 342.667	Negative charged surface: 222.781	Volume: 297.25
Hydrophobic surface: 388.029	Hydrophilic surface: 177.418

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs03506616
PUBCHEM-ZINC06036726