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MMsINC code: MMs03216722

Type: Ionized
Formula: C₁₁H₁₃N₂O₆S-

SMILES:

S1C2N(C(=O)C2(OC)N)C(C(=O)[O-])=C(C1)COC(=O)C

InChI:

InChI=1/C11H14N2O6S/c1-5(14)19-3-6-4-20-10-11(12,18-2)9(17)13(10)7(6)8(15)16/h10H,3-4,12H2,1-2H3,(H,15,16)/p-1/t10-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6457 kcal/mol

Physical Properties
Molecular Weight: 301.299 g/mol	logS: -1.97015	SlogP: -2.23	Reactive groups: 0

Topological Properties
Globularity: 0.0944024	Sterimol/B1: 2.84129	Sterimol/B2: 3.16478	Sterimol/B3: 4.16437
Sterimol/B4: 5.99053	Sterimol/L: 15.0598

Surface and Volume Properties
Accessible surface: 498.859	Positive charged surface: 264.15	Negative charged surface: 220.907	Volume: 248.875
Hydrophobic surface: 230.958	Hydrophilic surface: 267.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs03216721
PUBCHEM-ZINC05161278