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MMsINC code: MMs01379246

Type: Neutral
Formula: C₁₃H₁₇NO₄S

SMILES:

S(CCC(NC(=O)c1ccccc1OC)C(O)=O)C

InChI:

InChI=1/C13H17NO4S/c1-18-11-6-4-3-5-9(11)12(15)14-10(13(16)17)7-8-19-2/h3-6,10H,7-8H2,1-2H3,(H,14,15)(H,16,17)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3276 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -2.77088	SlogP: 1.6313	Reactive groups: 0

Topological Properties
Globularity: 0.143949	Sterimol/B1: 2.26844	Sterimol/B2: 5.16684	Sterimol/B3: 5.54203
Sterimol/B4: 5.89972	Sterimol/L: 13.9404

Surface and Volume Properties
Accessible surface: 530.625	Positive charged surface: 332.528	Negative charged surface: 198.097	Volume: 262.75
Hydrophobic surface: 375.134	Hydrophilic surface: 155.491

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01379247
ENAMINE-ZINC03335014