MMsINC Database Search


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MMsINC code: MMs00004055

Type: Neutral
Formula: C₅H₁₁NO₂S

SMILES:

SC(C(N)C(O)=O)(C)C

InChI:

InChI=1/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7087 kcal/mol

Physical Properties
Molecular Weight: 149.214 g/mol	logS: -0.92062	SlogP: 0.1067	Reactive groups: 1

Topological Properties
Globularity: 0.428138	Sterimol/B1: 2.03155	Sterimol/B2: 3.81059	Sterimol/B3: 3.90061
Sterimol/B4: 4.5988	Sterimol/L: 8.93272

Surface and Volume Properties
Accessible surface: 309.827	Positive charged surface: 182.269	Negative charged surface: 127.558	Volume: 136.625
Hydrophobic surface: 109.046	Hydrophilic surface: 200.781

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.