MMsINC Database Search


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

MMsINC code: MMs00016081

Type: Neutral
Formula: C₅H₁₁NO₃S

SMILES:

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

InChI:

InChI=1/C5H11NO3S/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.0338 kcal/mol

Physical Properties
Molecular Weight: 165.213 g/mol	logS: 0.25984	SlogP: -0.8331	Reactive groups: 0

Topological Properties
Globularity: 0.0742837	Sterimol/B1: 2.91105	Sterimol/B2: 2.944	Sterimol/B3: 3.80271
Sterimol/B4: 3.85326	Sterimol/L: 11.5944

Surface and Volume Properties
Accessible surface: 348.749	Positive charged surface: 224.908	Negative charged surface: 123.842	Volume: 145.125
Hydrophobic surface: 167.815	Hydrophilic surface: 180.934

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.