MMsINC Database Search


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MMsINC code: MMs02851999

Type: Neutral
Formula: C₅H₁₁NO₂S

SMILES:

S(CC(N)C(O)=O)CC

InChI:

InChI=1/C5H11NO2S/c1-2-9-3-4(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)=26.3707 kcal/mol

Physical Properties
Molecular Weight: 149.214 g/mol	logS: -0.59683	SlogP: 0.1514	Reactive groups: 0

Topological Properties
Globularity: 0.071814	Sterimol/B1: 2.87596	Sterimol/B2: 3.00838	Sterimol/B3: 3.21246
Sterimol/B4: 3.78558	Sterimol/L: 11.5081

Surface and Volume Properties
Accessible surface: 342.195	Positive charged surface: 231.459	Negative charged surface: 110.736	Volume: 140
Hydrophobic surface: 148.846	Hydrophilic surface: 193.349

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.