MMsINC Database Search


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MMsINC code: MMs02338866

Type: Neutral
Formula: C₅H₁₁NO₂S

SMILES:

S(CCC(O)=O)CCN

InChI:

InChI=1/C5H11NO2S/c6-2-4-9-3-1-5(7)8/h1-4,6H2,(H,7,8)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=2.53113 kcal/mol

Physical Properties
Molecular Weight: 149.214 g/mol	logS: -0.15154	SlogP: 0.153	Reactive groups: 0

Topological Properties
Globularity: 0.0343714	Sterimol/B1: 2.42957	Sterimol/B2: 2.4406	Sterimol/B3: 2.61241
Sterimol/B4: 3.83902	Sterimol/L: 13.2325

Surface and Volume Properties
Accessible surface: 351.618	Positive charged surface: 249.778	Negative charged surface: 101.839	Volume: 140.125
Hydrophobic surface: 154.302	Hydrophilic surface: 197.316

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

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.