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MMsINC code: MMs03506625

Type: Neutral
Formula: C₁₅H₁₉NO₄S

SMILES:

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

InChI:

InChI=1/C15H19NO4S/c1-10(14(18)12-6-4-3-5-7-12)8-21-9-13(15(19)20)16-11(2)17/h3-7,10,13H,8-9H2,1-2H3,(H,16,17)(H,19,20)/t10-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.2788 kcal/mol

Physical Properties
Molecular Weight: 309.386 g/mol	logS: -2.94113	SlogP: 1.8279	Reactive groups: 0

Topological Properties
Globularity: 0.048565	Sterimol/B1: 2.52724	Sterimol/B2: 3.60457	Sterimol/B3: 4.51212
Sterimol/B4: 6.23073	Sterimol/L: 16.7775

Surface and Volume Properties
Accessible surface: 580.752	Positive charged surface: 337.171	Negative charged surface: 243.581	Volume: 291.625
Hydrophobic surface: 380.175	Hydrophilic surface: 200.577

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03506626
PUBCHEM-ZINC06036733