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MMsINC code: MMs02126583

Type: Neutral
Formula: C₁₁H₁₃NO₃S

SMILES:

S(CC)c1ccc(cc1)C(=O)NCC(O)=O

InChI:

InChI=1/C11H13NO3S/c1-2-16-9-5-3-8(4-6-9)11(15)12-7-10(13)14/h3-6H,2,7H2,1H3,(H,12,15)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9554 kcal/mol

Physical Properties
Molecular Weight: 239.295 g/mol	logS: -2.87546	SlogP: 1.613	Reactive groups: 0

Topological Properties
Globularity: 0.0110284	Sterimol/B1: 2.37462	Sterimol/B2: 2.37587	Sterimol/B3: 2.93119
Sterimol/B4: 5.81204	Sterimol/L: 15.6669

Surface and Volume Properties
Accessible surface: 466.25	Positive charged surface: 268.268	Negative charged surface: 197.982	Volume: 219.125
Hydrophobic surface: 255.971	Hydrophilic surface: 210.279

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

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

MMs02126584
MAYBRIDGE-ZINC00040414