MMsINC Database Search


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

MMsINC code: MMs03927422

Type: Neutral
Formula: C₅H₁₁NO₂S

SMILES:

S(C(C(N)C(O)=O)C)C

InChI:

InChI=1/C5H11NO2S/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.7609 kcal/mol

Physical Properties
Molecular Weight: 149.214 g/mol	logS: -0.59683	SlogP: 0.1498	Reactive groups: 0

Topological Properties
Globularity: 0.125682	Sterimol/B1: 1.97134	Sterimol/B2: 2.79149	Sterimol/B3: 3.11414
Sterimol/B4: 5.57744	Sterimol/L: 10.2607

Surface and Volume Properties
Accessible surface: 321.587	Positive charged surface: 194.074	Negative charged surface: 127.513	Volume: 138.5
Hydrophobic surface: 137.741	Hydrophilic surface: 183.846

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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:

Ions/Tautomers related molecules: no related molecules available.