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MMsINC code: MMs03206878

Type: Ionized
Formula: C₆H₁₂NO₄S-

SMILES:

[S-]CC([NH2+]CC(O)CO)C(=O)[O-]

InChI:

InChI=1/C6H13NO4S/c8-2-4(9)1-7-5(3-12)6(10)11/h4-5,7-9,12H,1-3H2,(H,10,11)/p-1/t4-,5+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9281 kcal/mol

Physical Properties
Molecular Weight: 194.231 g/mol	logS: -0.30656	SlogP: -4.4316	Reactive groups: 0

Topological Properties
Globularity: 0.0939797	Sterimol/B1: 2.49673	Sterimol/B2: 3.76901	Sterimol/B3: 3.81518
Sterimol/B4: 5.12755	Sterimol/L: 11.6842

Surface and Volume Properties
Accessible surface: 380.864	Positive charged surface: 212.857	Negative charged surface: 168.007	Volume: 168.5
Hydrophobic surface: 138.801	Hydrophilic surface: 242.063

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 1
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:

MMs03206877
PUBCHEM-ZINC05131943