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PUBCHEM-ZINC05833623

MMsINC code: MMs03406810

Type: Tautomer
Formula: C₅H₉NO₂S

SMILES:

SCC(\N=C/C)C(O)=O

InChI:

InChI=1/C5H9NO2S/c1-2-6-4(3-9)5(7)8/h2,4,9H,3H2,1H3,(H,7,8)/b6-2+/t4-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=3.10486e+08 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 147.198 g/mol	logS: -0.70952	SlogP: 0.4601	Reactive groups: 1

Topological Properties
Globularity: 0.106843	Sterimol/B1: 2.6076	Sterimol/B2: 3.17685	Sterimol/B3: 3.72086
Sterimol/B4: 5.1353	Sterimol/L: 9.79761

Surface and Volume Properties
Accessible surface: 333.195	Positive charged surface: 210.319	Negative charged surface: 122.876	Volume: 136.75
Hydrophobic surface: 182.336	Hydrophilic surface: 150.859

Pharmacophoric Properties
Hydrogen bond donors: 2	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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Parent related molecule:

MMs03406809
PUBCHEM-ZINC05833623