MMsINC Database Search


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MMsINC code: MMs02404205

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+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.0138 kcal/mol

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

Topological Properties
Globularity: 0.284341	Sterimol/B1: 3.38148	Sterimol/B2: 3.55652	Sterimol/B3: 3.59358
Sterimol/B4: 4.08139	Sterimol/L: 9.97157

Surface and Volume Properties
Accessible surface: 327.954	Positive charged surface: 185.183	Negative charged surface: 142.771	Volume: 155
Hydrophobic surface: 138.13	Hydrophilic surface: 189.824

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:

MMs02404204
NCID-ZINC04775680