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APOLLO-ZINC03139036

MMsINC code: MMs00056008

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)=20.2491 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: 0.114678	Sterimol/B1: 2.89743	Sterimol/B2: 3.0411	Sterimol/B3: 3.10918
Sterimol/B4: 4.25337	Sterimol/L: 10.3179

Surface and Volume Properties
Accessible surface: 312.089	Positive charged surface: 196.891	Negative charged surface: 115.198	Volume: 130
Hydrophobic surface: 139.839	Hydrophilic surface: 172.25

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

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Ions/Tautomers related molecules

MMs00056009
APOLLO-ZINC03139036