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FDA-ZINC00967474

MMsINC code: MMs01725381

Type: Neutral
Formula: C₄H₇NO₂S

SMILES:

S1CC(NC1)C(O)=O

InChI:

InChI=1/C4H7NO2S/c6-4(7)3-1-8-2-5-3/h3,5H,1-2H2,(H,6,7)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1435 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 133.171 g/mol	logS: -0.19954	SlogP: -0.2665	Reactive groups: 0

Topological Properties
Globularity: 0.148437	Sterimol/B1: 2.35503	Sterimol/B2: 2.5464	Sterimol/B3: 3.35868
Sterimol/B4: 4.54079	Sterimol/L: 9.13619

Surface and Volume Properties
Accessible surface: 285.273	Positive charged surface: 179.69	Negative charged surface: 105.583	Volume: 112.875
Hydrophobic surface: 106.083	Hydrophilic surface: 179.19

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

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Ions/Tautomers related molecules

MMs01725382
FDA-ZINC00967474