MMsINC Database Search


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MMsINC code: MMs03684016

Type: Neutral
Formula: C₅H₁₁NO₂S

SMILES:

[SH2+]C(C([NH-])C(O)=O)(C)C

InChI:

InChI=1/C5H10NO2S/c1-5(2,9)3(6)4(7)8/h3,6,9H,1-2H3,(H,7,8)/q-1/p+1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.9433 kcal/mol

Physical Properties
Molecular Weight: 149.214 g/mol	logS: -0.93691	SlogP: -0.4874	Reactive groups: 0

Topological Properties
Globularity: 0.387275	Sterimol/B1: 1.969	Sterimol/B2: 3.31489	Sterimol/B3: 3.45596
Sterimol/B4: 5.62108	Sterimol/L: 8.89051

Surface and Volume Properties
Accessible surface: 309.545	Positive charged surface: 175.944	Negative charged surface: 133.601	Volume: 137.75
Hydrophobic surface: 131.406	Hydrophilic surface: 178.139

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 1
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.