MMsINC Database Search


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MMsINC code: MMs03862962

Type: Ionized
Formula: C₈H₁₄NO₄S-

SMILES:

S(CC(NC(=O)C)C(=O)[O-])CC(O)C

InChI:

InChI=1/C8H15NO4S/c1-5(10)3-14-4-7(8(12)13)9-6(2)11/h5,7,10H,3-4H2,1-2H3,(H,9,11)(H,12,13)/p-1/t5-,7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1324 kcal/mol

Physical Properties
Molecular Weight: 220.269 g/mol	logS: -1.14331	SlogP: -1.645	Reactive groups: 0

Topological Properties
Globularity: 0.0688907	Sterimol/B1: 2.71371	Sterimol/B2: 3.71252	Sterimol/B3: 4.40833
Sterimol/B4: 5.61165	Sterimol/L: 12.9975

Surface and Volume Properties
Accessible surface: 433.943	Positive charged surface: 261.519	Negative charged surface: 172.424	Volume: 200.625
Hydrophobic surface: 232.505	Hydrophilic surface: 201.438

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03862961
PUBCHEM-ZINC06795506