MMsINC Database Search


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MMsINC code: MMs02404199

Type: Ionized
Formula: C₆H₁₂NO₂S-

SMILES:

SC(C(N)C(=O)[O-])(CC)C

InChI:

InChI=1/C6H13NO2S/c1-3-6(2,10)4(7)5(8)9/h4,10H,3,7H2,1-2H3,(H,8,9)/p-1/t4-,6+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.564 kcal/mol

Physical Properties
Molecular Weight: 162.233 g/mol	logS: -1.38284	SlogP: -0.8379	Reactive groups: 1

Topological Properties
Globularity: 0.2628	Sterimol/B1: 3.29772	Sterimol/B2: 3.52484	Sterimol/B3: 3.63625
Sterimol/B4: 4.12998	Sterimol/L: 10.3216

Surface and Volume Properties
Accessible surface: 327.341	Positive charged surface: 182.579	Negative charged surface: 144.762	Volume: 155
Hydrophobic surface: 138.078	Hydrophilic surface: 189.263

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	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

search links for this molecule:

Parent related molecule:

MMs02404198
NCID-ZINC04775677