MMsINC Database Search


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MMsINC code: MMs00482721

Type: Neutral
Formula: C₁₅H₂₀N₂O₅S

SMILES:

S(CCC(NC(OCc1ccccc1)=O)C(=O)NCC(O)=O)C

InChI:

InChI=1/C15H20N2O5S/c1-23-8-7-12(14(20)16-9-13(18)19)17-15(21)22-10-11-5-3-2-4-6-11/h2-6,12H,7-10H2,1H3,(H,16,20)(H,17,21)(H,18,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.439 kcal/mol

Physical Properties
Molecular Weight: 340.4 g/mol	logS: -2.96989	SlogP: 1.5017	Reactive groups: 0

Topological Properties
Globularity: 0.0419298	Sterimol/B1: 2.48243	Sterimol/B2: 3.4087	Sterimol/B3: 3.43395
Sterimol/B4: 9.61658	Sterimol/L: 18.7565

Surface and Volume Properties
Accessible surface: 628.095	Positive charged surface: 372.501	Negative charged surface: 255.594	Volume: 311.875
Hydrophobic surface: 390.241	Hydrophilic surface: 237.854

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs00482722
BACHEM-ZINC02143633