MMsINC Database Search


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MMsINC code: MMs00016110

Type: Neutral
Formula: C₄H₉NO₂S

SMILES:

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

InChI:

InChI=1/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.1623 kcal/mol

Physical Properties
Molecular Weight: 135.187 g/mol	logS: -0.26962	SlogP: -0.2387	Reactive groups: 0

Topological Properties
Globularity: 0.0952552	Sterimol/B1: 2.80562	Sterimol/B2: 3.0679	Sterimol/B3: 3.22235
Sterimol/B4: 3.93204	Sterimol/L: 10.1247

Surface and Volume Properties
Accessible surface: 313.691	Positive charged surface: 194.566	Negative charged surface: 119.125	Volume: 122
Hydrophobic surface: 131.378	Hydrophilic surface: 182.313

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.