MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00016587

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6639 kcal/mol

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

Topological Properties
Globularity: 0.0721968	Sterimol/B1: 2.16131	Sterimol/B2: 2.86066	Sterimol/B3: 3.00254
Sterimol/B4: 5.4486	Sterimol/L: 11.4414

Surface and Volume Properties
Accessible surface: 368.767	Positive charged surface: 263.722	Negative charged surface: 105.046	Volume: 160.75
Hydrophobic surface: 162.188	Hydrophilic surface: 206.579

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.