MMsINC Database Search


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MMsINC code: MMs03914349

Type: Neutral
Formula: C₅H₁₁NO₂S

SMILES:

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

InChI:

InChI=1/C5H11NO2S/c1-3(9-2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t3-,4-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.1445 kcal/mol

Physical Properties
Molecular Weight: 149.214 g/mol	logS: -0.59683	SlogP: 0.1498	Reactive groups: 0

Topological Properties
Globularity: 0.225836	Sterimol/B1: 2.01396	Sterimol/B2: 3.52295	Sterimol/B3: 3.62623
Sterimol/B4: 4.63728	Sterimol/L: 10.1518

Surface and Volume Properties
Accessible surface: 317.661	Positive charged surface: 186.241	Negative charged surface: 131.42	Volume: 139.375
Hydrophobic surface: 136.891	Hydrophilic surface: 180.77

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.