MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00015020

Type: Ionized
Formula: C₅H₈NO₃S-

SMILES:

SCC(NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/p-1/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.1472 kcal/mol

Physical Properties
Molecular Weight: 162.189 g/mol	logS: -1.01522	SlogP: -1.8292	Reactive groups: 1

Topological Properties
Globularity: 0.124786	Sterimol/B1: 2.9444	Sterimol/B2: 3.04974	Sterimol/B3: 3.948
Sterimol/B4: 5.00927	Sterimol/L: 9.80194

Surface and Volume Properties
Accessible surface: 327.37	Positive charged surface: 154.824	Negative charged surface: 172.545	Volume: 139
Hydrophobic surface: 141.446	Hydrophilic surface: 185.924

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:

MMs00015019
ACROSORGANICS-ZINC03589203