MMsINC Database Search


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MMsINC code: MMs03219575

Type: Ionized
Formula: C₈H₁₂NO₄S-

SMILES:

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

InChI:

InChI=1/C8H13NO4S/c1-6(11)9-7(8(12)13)5-14-4-2-3-10/h3,7H,2,4-5H2,1H3,(H,9,11)(H,12,13)/p-1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.4692 kcal/mol

Physical Properties
Molecular Weight: 218.253 g/mol	logS: -0.93311	SlogP: -1.4368	Reactive groups: 1

Topological Properties
Globularity: 0.0857032	Sterimol/B1: 2.46527	Sterimol/B2: 2.89604	Sterimol/B3: 3.78593
Sterimol/B4: 7.60041	Sterimol/L: 13.2582

Surface and Volume Properties
Accessible surface: 434.624	Positive charged surface: 249.609	Negative charged surface: 185.015	Volume: 193.875
Hydrophobic surface: 216.724	Hydrophilic surface: 217.9

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 2	Basic groups: 0
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:

Parent related molecule:

MMs03219574
PUBCHEM-ZINC05167343