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MMsINC code: MMs03221139

Type: Ionized
Formula: C₅H₇NO₄S-2

SMILES:

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

InChI:

InChI=1/C5H9NO4S/c7-4(8)1-6-3(2-11)5(9)10/h3,6,11H,1-2H2,(H,7,8)(H,9,10)/p-2/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2567 kcal/mol

Physical Properties
Molecular Weight: 177.18 g/mol	logS: -0.96793	SlogP: -5.0349	Reactive groups: 0

Topological Properties
Globularity: 0.179172	Sterimol/B1: 3.00399	Sterimol/B2: 3.22263	Sterimol/B3: 4.0492
Sterimol/B4: 4.84519	Sterimol/L: 10.1837

Surface and Volume Properties
Accessible surface: 340.111	Positive charged surface: 130.176	Negative charged surface: 209.935	Volume: 143.625
Hydrophobic surface: 84.8216	Hydrophilic surface: 255.2894

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 5	Basic groups: 1
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

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Parent related molecule:

MMs03221138
PUBCHEM-ZINC05178955