MMsINC Database Search


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

MMsINC code: MMs02452335

Type: Neutral
Formula: C₄H₉NO₃S

SMILES:

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

InChI:

InChI=1/C4H9NO3S/c1-9(8)2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-,9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.6694 kcal/mol

Physical Properties
Molecular Weight: 151.186 g/mol	logS: 0.46161	SlogP: -1.2232	Reactive groups: 0

Topological Properties
Globularity: 0.0937582	Sterimol/B1: 2.7613	Sterimol/B2: 2.9412	Sterimol/B3: 3.05847
Sterimol/B4: 4.15417	Sterimol/L: 10.2001

Surface and Volume Properties
Accessible surface: 317.882	Positive charged surface: 209.678	Negative charged surface: 108.204	Volume: 128.75
Hydrophobic surface: 147.443	Hydrophilic surface: 170.439

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.