MMsINC Database Search


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

MMsINC code: MMs02409059

Type: Neutral
Formula: C₆H₁₃NO₃S

SMILES:

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

InChI:

InChI=1/C6H13NO3S/c1-2-11(10)4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.3229 kcal/mol

Physical Properties
Molecular Weight: 179.24 g/mol	logS: -0.06737	SlogP: -0.443	Reactive groups: 0

Topological Properties
Globularity: 0.0590161	Sterimol/B1: 2.57955	Sterimol/B2: 3.19708	Sterimol/B3: 3.39086
Sterimol/B4: 4.03255	Sterimol/L: 12.7424

Surface and Volume Properties
Accessible surface: 377.12	Positive charged surface: 258.539	Negative charged surface: 118.582	Volume: 162.25
Hydrophobic surface: 180.284	Hydrophilic surface: 196.836

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.