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MMsINC code: MMs03545365

Type: Neutral
Formula: C₁₃H₁₈N₂O₄S

SMILES:

S(CC(O)c1ccccc1)CC(N)C(=O)NCC(O)=O

InChI:

InChI=1/C13H18N2O4S/c14-10(13(19)15-6-12(17)18)7-20-8-11(16)9-4-2-1-3-5-9/h1-5,10-11,16H,6-8,14H2,(H,15,19)(H,17,18)/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.3131 kcal/mol

Physical Properties
Molecular Weight: 298.363 g/mol	logS: -2.00755	SlogP: 0.0768	Reactive groups: 0

Topological Properties
Globularity: 0.0569232	Sterimol/B1: 2.79418	Sterimol/B2: 3.33854	Sterimol/B3: 4.86339
Sterimol/B4: 6.39095	Sterimol/L: 17.1174

Surface and Volume Properties
Accessible surface: 562.78	Positive charged surface: 342.809	Negative charged surface: 219.971	Volume: 273.625
Hydrophobic surface: 299.758	Hydrophilic surface: 263.022

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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: no related molecules available.