MMsINC Database Search


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MMsINC code: MMs03641005

Type: Neutral
Formula: C₅H₁₂NO₂S+

SMILES:

[SH2+]C(C(N)C(O)=O)(C)C

InChI:

InChI=1/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/p+1/t3-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4375 kcal/mol

Physical Properties
Molecular Weight: 150.222 g/mol	logS: -0.91252	SlogP: -0.8116	Reactive groups: 0

Topological Properties
Globularity: 0.461418	Sterimol/B1: 2.69108	Sterimol/B2: 3.68355	Sterimol/B3: 4.13594
Sterimol/B4: 4.13672	Sterimol/L: 8.88679

Surface and Volume Properties
Accessible surface: 312.45	Positive charged surface: 203.355	Negative charged surface: 109.095	Volume: 138.75
Hydrophobic surface: 123.492	Hydrophilic surface: 188.958

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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.