MMsINC Database Search


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

MMsINC code: MMs02315251

Type: Neutral
Formula: C₅H₁₁NO₂S

SMILES:

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

InChI:

InChI=1/C5H11NO2S/c1-2-9-3-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.052 kcal/mol

Physical Properties
Molecular Weight: 149.214 g/mol	logS: -0.59683	SlogP: 0.1514	Reactive groups: 0

Topological Properties
Globularity: 0.0705369	Sterimol/B1: 2.80214	Sterimol/B2: 3.06341	Sterimol/B3: 3.44199
Sterimol/B4: 3.64812	Sterimol/L: 11.4209

Surface and Volume Properties
Accessible surface: 343.699	Positive charged surface: 235.968	Negative charged surface: 107.731	Volume: 142.125
Hydrophobic surface: 148.431	Hydrophilic surface: 195.268

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

Ions/Tautomers related molecules: no related molecules available.