MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01392613

Type: Neutral
Formula: C₁₃H₁₈N₂O₅S

SMILES:

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

InChI:

InChI=1/C13H18N2O5S/c1-13(2,3)15-21(19,20)10-6-4-9(5-7-10)12(18)14-8-11(16)17/h4-7,15H,8H2,1-3H3,(H,14,18)(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6433 kcal/mol

Physical Properties
Molecular Weight: 314.362 g/mol	logS: -2.34646	SlogP: 0.5778	Reactive groups: 0

Topological Properties
Globularity: 0.0850786	Sterimol/B1: 2.47694	Sterimol/B2: 3.5001	Sterimol/B3: 4.54327
Sterimol/B4: 6.03136	Sterimol/L: 16.0137

Surface and Volume Properties
Accessible surface: 519.364	Positive charged surface: 300.762	Negative charged surface: 218.602	Volume: 275.125
Hydrophobic surface: 252.951	Hydrophilic surface: 266.413

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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

search links for this molecule:

Ions/Tautomers related molecules

MMs01392614
ENAMINE-ZINC03355866