MMsINC Database Search


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MMsINC code: MMs00009027

Type: Neutral
Formula: C₅H₁₁NO₂S

SMILES:

S(CCC(N)C(O)=O)C

InChI:

InChI=1/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.8231 kcal/mol

Physical Properties
Molecular Weight: 149.214 g/mol	logS: -0.47139	SlogP: 0.1514	Reactive groups: 0

Topological Properties
Globularity: 0.0748033	Sterimol/B1: 2.88545	Sterimol/B2: 2.95277	Sterimol/B3: 3.01479
Sterimol/B4: 4.0179	Sterimol/L: 11.6354

Surface and Volume Properties
Accessible surface: 337.491	Positive charged surface: 208.559	Negative charged surface: 128.932	Volume: 139.375
Hydrophobic surface: 153.692	Hydrophilic surface: 183.799

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: no related molecules available.