MMsINC Database Search


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

ACROSORGANICS-ZINC00039477

MMsINC code: MMs00002952

Type: Neutral
Formula: C₅H₉NO₂S

SMILES:

S1CC(NC1C)C(O)=O

InChI:

InChI=1/C5H9NO2S/c1-3-6-4(2-9-3)5(7)8/h3-4,6H,2H2,1H3,(H,7,8)/t3-,4+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.3882 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.198 g/mol	logS: -0.70198	SlogP: 0.122	Reactive groups: 0

Topological Properties
Globularity: 0.12043	Sterimol/B1: 2.56082	Sterimol/B2: 2.89043	Sterimol/B3: 3.26125
Sterimol/B4: 4.32757	Sterimol/L: 10.4423

Surface and Volume Properties
Accessible surface: 317.995	Positive charged surface: 201.47	Negative charged surface: 116.525	Volume: 129.5
Hydrophobic surface: 138.524	Hydrophilic surface: 179.471

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs00002953
ACROSORGANICS-ZINC00039477