MMsINC Database Search


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MMsINC code: MMs03216068

Type: Ionized
Formula: C₆H₁₁N₂O₅S-

SMILES:

S(=O)([O-])(=[NH])CC(NC(=O)C)C(OC)=O

InChI:

InChI=1/C6H12N2O5S/c1-4(9)8-5(6(10)13-2)3-14(7,11)12/h5H,3H2,1-2H3,(H3,7,8,9,11,12)/p-1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.84 kcal/mol

Physical Properties
Molecular Weight: 223.229 g/mol	logS: -0.40012	SlogP: -1.7232	Reactive groups: 0

Topological Properties
Globularity: 0.188279	Sterimol/B1: 2.36501	Sterimol/B2: 2.87187	Sterimol/B3: 3.73314
Sterimol/B4: 8.09929	Sterimol/L: 10.4198

Surface and Volume Properties
Accessible surface: 404.714	Positive charged surface: 232.648	Negative charged surface: 172.066	Volume: 180.625
Hydrophobic surface: 229.357	Hydrophilic surface: 175.357

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs03216067
PUBCHEM-ZINC05160447