MMsINC Database Search


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

MMsINC code: MMs03854631

Type: Neutral
Formula: C₆H₁₁NO₃S

SMILES:

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

InChI:

InChI=1/C6H11NO3S/c1-4(8)2-11-3-5(7)6(9)10/h5H,2-3,7H2,1H3,(H,9,10)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.4383 kcal/mol

Physical Properties
Molecular Weight: 177.224 g/mol	logS: -0.60833	SlogP: -0.2795	Reactive groups: 1

Topological Properties
Globularity: 0.0513631	Sterimol/B1: 2.72066	Sterimol/B2: 3.08462	Sterimol/B3: 3.17148
Sterimol/B4: 3.90857	Sterimol/L: 12.6562

Surface and Volume Properties
Accessible surface: 375.288	Positive charged surface: 239.549	Negative charged surface: 135.739	Volume: 160
Hydrophobic surface: 165.706	Hydrophilic surface: 209.582

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.