MMsINC Database Search


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MMsINC code: MMs02491073

Type: Ionized
Formula: C₆H₁₀NO₄S-

SMILES:

S1CC(NC1C(O)CO)C(=O)[O-]

InChI:

InChI=1/C6H11NO4S/c8-1-4(9)5-7-3(2-12-5)6(10)11/h3-5,7-9H,1-2H2,(H,10,11)/p-1/t3-,4+,5+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5242 kcal/mol

Physical Properties
Molecular Weight: 192.215 g/mol	logS: -0.23014	SlogP: -2.8794	Reactive groups: 0

Topological Properties
Globularity: 0.102252	Sterimol/B1: 2.5765	Sterimol/B2: 2.72099	Sterimol/B3: 3.34244
Sterimol/B4: 5.23502	Sterimol/L: 11.6213

Surface and Volume Properties
Accessible surface: 349.995	Positive charged surface: 203.996	Negative charged surface: 145.999	Volume: 158.875
Hydrophobic surface: 134.34	Hydrophilic surface: 215.655

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 2	Basic groups: 0
Chiral centers: 3

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:

MMs02491072
NCID-ZINC05725717