MMsINC Database Search


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

MMsINC code: MMs03927423

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2231 kcal/mol

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

Topological Properties
Globularity: 0.114985	Sterimol/B1: 1.99401	Sterimol/B2: 2.86629	Sterimol/B3: 3.03833
Sterimol/B4: 5.47442	Sterimol/L: 10.0675

Surface and Volume Properties
Accessible surface: 323.081	Positive charged surface: 198.697	Negative charged surface: 124.384	Volume: 139.75
Hydrophobic surface: 137.124	Hydrophilic surface: 185.957

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.