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MMsINC code: MMs03126677

Type: Ionized
Formula: C₅H₉N₂O₃S-

SMILES:

[S-]CC([NH3+])C(=O)NCC(=O)[O-]

InChI:

InChI=1/C5H10N2O3S/c6-3(2-11)5(10)7-1-4(8)9/h3,11H,1-2,6H2,(H,7,10)(H,8,9)/p-1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.78726 kcal/mol

Physical Properties
Molecular Weight: 177.204 g/mol	logS: -0.80863	SlogP: -3.9901	Reactive groups: 0

Topological Properties
Globularity: 0.0919433	Sterimol/B1: 2.5415	Sterimol/B2: 2.59282	Sterimol/B3: 3.39866
Sterimol/B4: 4.64523	Sterimol/L: 12.5427

Surface and Volume Properties
Accessible surface: 356.415	Positive charged surface: 182.816	Negative charged surface: 173.6	Volume: 148.75
Hydrophobic surface: 101.261	Hydrophilic surface: 255.154

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

search links for this molecule:

Parent related molecule:

MMs03126676
PUBCHEM-ZINC04507480