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MMsINC code: MMs03219568

Type: Ionized
Formula: C₈H₁₁NO₅S-2

SMILES:

S(CC(NC(=O)C)C(=O)[O-])CCC(=O)[O-]

InChI:

InChI=1/C8H13NO5S/c1-5(10)9-6(8(13)14)4-15-3-2-7(11)12/h6H,2-4H2,1H3,(H,9,10)(H,11,12)(H,13,14)/p-2/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.6203 kcal/mol

Physical Properties
Molecular Weight: 233.244 g/mol	logS: -1.15685	SlogP: -2.8858	Reactive groups: 0

Topological Properties
Globularity: 0.076264	Sterimol/B1: 2.40666	Sterimol/B2: 2.88033	Sterimol/B3: 3.83076
Sterimol/B4: 7.45184	Sterimol/L: 13.345

Surface and Volume Properties
Accessible surface: 439.241	Positive charged surface: 218.996	Negative charged surface: 220.245	Volume: 197.875
Hydrophobic surface: 183.36	Hydrophilic surface: 255.881

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

MMs03219567
PUBCHEM-ZINC05167331