MMsINC Database Search


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MMsINC code: MMs01725115

Type: Ionized
Formula: C₅H₈NO₃S-

SMILES:

SC(C(=O)NCC(=O)[O-])C

InChI:

InChI=1/C5H9NO3S/c1-3(10)5(9)6-2-4(7)8/h3,10H,2H2,1H3,(H,6,9)(H,7,8)/p-1/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.9512 kcal/mol

Physical Properties
Molecular Weight: 162.189 g/mol	logS: -1.33507	SlogP: -1.8292	Reactive groups: 1

Topological Properties
Globularity: 0.130023	Sterimol/B1: 2.52564	Sterimol/B2: 3.36271	Sterimol/B3: 3.51307
Sterimol/B4: 4.65927	Sterimol/L: 11.3494

Surface and Volume Properties
Accessible surface: 339.521	Positive charged surface: 169.923	Negative charged surface: 169.597	Volume: 138.25
Hydrophobic surface: 132.508	Hydrophilic surface: 207.013

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

MMs01725114
FDA-ZINC00155905