MMsINC Database Search


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MMsINC code: MMs00016594

Type: Neutral
Formula: C₆H₁₄NO₂S+

SMILES:

[S+](CCC(N)C(O)=O)(C)C

InChI:

InChI=1/C6H13NO2S/c1-10(2)4-3-5(7)6(8)9/h5H,3-4,7H2,1-2H3/p+1/t5-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.6037 kcal/mol

Physical Properties
Molecular Weight: 164.249 g/mol	logS: -0.34101	SlogP: -0.3337	Reactive groups: 0

Topological Properties
Globularity: 0.152664	Sterimol/B1: 2.16492	Sterimol/B2: 3.03014	Sterimol/B3: 3.85767
Sterimol/B4: 5.12618	Sterimol/L: 11.6344

Surface and Volume Properties
Accessible surface: 363.384	Positive charged surface: 253.959	Negative charged surface: 109.426	Volume: 161
Hydrophobic surface: 159.388	Hydrophilic surface: 203.996

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.