MMsINC Database Search


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

APOLLO-ZINC00039480

MMsINC code: MMs00042137

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+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.8405 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: 0.129324	Sterimol/B1: 2.794	Sterimol/B2: 3.02628	Sterimol/B3: 3.33004
Sterimol/B4: 4.39596	Sterimol/L: 10.4183

Surface and Volume Properties
Accessible surface: 313.352	Positive charged surface: 194.725	Negative charged surface: 118.627	Volume: 131.125
Hydrophobic surface: 137.544	Hydrophilic surface: 175.808

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

MMs00042138
APOLLO-ZINC00039480