MMsINC Database Search


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

MMsINC code: MMs02488208

Type: Neutral
Formula: C₅H₁₀NO₂S+

SMILES:

[S+]1(NC(CC1)C(O)=O)C

InChI:

InChI=1/C5H9NO2S/c1-9-3-2-4(6-9)5(7)8/h4,6H,2-3H2,1H3/p+1/t4-,9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.2084 kcal/mol

Physical Properties
Molecular Weight: 148.206 g/mol	logS: -0.49578	SlogP: -0.404	Reactive groups: 0

Topological Properties
Globularity: 0.11452	Sterimol/B1: 2.72849	Sterimol/B2: 2.79169	Sterimol/B3: 3.09673
Sterimol/B4: 4.59996	Sterimol/L: 10.463

Surface and Volume Properties
Accessible surface: 317.042	Positive charged surface: 219.589	Negative charged surface: 97.4532	Volume: 134.25
Hydrophobic surface: 154.419	Hydrophilic surface: 162.623

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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

MMs02488209
NCID-ZINC05707356