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MMsINC code: MMs01528466

Type: Neutral
Formula: C₁₃H₁₇NO₄S

SMILES:

S(CCC(NC(=O)COc1ccccc1)C(O)=O)C

InChI:

InChI=1/C13H17NO4S/c1-19-8-7-11(13(16)17)14-12(15)9-18-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.942 kcal/mol

Physical Properties
Molecular Weight: 283.348 g/mol	logS: -2.79732	SlogP: 1.3879	Reactive groups: 0

Topological Properties
Globularity: 0.0576013	Sterimol/B1: 2.12859	Sterimol/B2: 3.21938	Sterimol/B3: 3.82706
Sterimol/B4: 9.14163	Sterimol/L: 15.7143

Surface and Volume Properties
Accessible surface: 544.35	Positive charged surface: 314.539	Negative charged surface: 229.812	Volume: 264.25
Hydrophobic surface: 371.115	Hydrophilic surface: 173.235

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

MMs01528467
ENAMINE-ZINC03887256