MMsINC Database Search


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

MMsINC code: MMs03210232

Type: Neutral
Formula: C₈H₁₅NO₃S

SMILES:

SC(CC(=O)NCCC(O)=O)(C)C

InChI:

InChI=1/C8H15NO3S/c1-8(2,13)5-6(10)9-4-3-7(11)12/h13H,3-5H2,1-2H3,(H,9,10)(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.1293 kcal/mol

Physical Properties
Molecular Weight: 205.278 g/mol	logS: -1.16567	SlogP: 0.6758	Reactive groups: 1

Topological Properties
Globularity: 0.0733763	Sterimol/B1: 2.04929	Sterimol/B2: 2.55593	Sterimol/B3: 4.63078
Sterimol/B4: 4.68978	Sterimol/L: 14.2916

Surface and Volume Properties
Accessible surface: 423.972	Positive charged surface: 273.373	Negative charged surface: 150.599	Volume: 191.875
Hydrophobic surface: 212.437	Hydrophilic surface: 211.535

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

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

MMs03210233
PUBCHEM-ZINC05138235