MMsINC Database Search


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

MMsINC code: MMs03661547

Type: Neutral
Formula: C₅H₉NO₃S

SMILES:

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

InChI:

InChI=1/C5H9NO3S/c1-3(7)10-2-4(6)5(8)9/h4H,2,6H2,1H3,(H,8,9)/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.1781 kcal/mol

Physical Properties
Molecular Weight: 163.197 g/mol	logS: -0.66429	SlogP: -0.322	Reactive groups: 0

Topological Properties
Globularity: 0.0695515	Sterimol/B1: 2.81792	Sterimol/B2: 2.92311	Sterimol/B3: 3.14278
Sterimol/B4: 3.9184	Sterimol/L: 11.1739

Surface and Volume Properties
Accessible surface: 342.43	Positive charged surface: 200.987	Negative charged surface: 141.443	Volume: 140
Hydrophobic surface: 130.401	Hydrophilic surface: 212.029

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.