MMsINC Database Search


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MMsINC code: MMs02388079

Type: Ionized
Formula: C₉H₁₄NO₄S-

SMILES:

S1CC(NC(=O)CC1CC(O)C)C(=O)[O-]

InChI:

InChI=1/C9H15NO4S/c1-5(11)2-6-3-8(12)10-7(4-15-6)9(13)14/h5-7,11H,2-4H2,1H3,(H,10,12)(H,13,14)/p-1/t5-,6+,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0939 kcal/mol

Physical Properties
Molecular Weight: 232.28 g/mol	logS: -1.36848	SlogP: -1.5025	Reactive groups: 0

Topological Properties
Globularity: 0.138606	Sterimol/B1: 3.31077	Sterimol/B2: 3.54838	Sterimol/B3: 3.7579
Sterimol/B4: 5.03061	Sterimol/L: 11.89

Surface and Volume Properties
Accessible surface: 409.721	Positive charged surface: 240.995	Negative charged surface: 168.725	Volume: 203
Hydrophobic surface: 179.932	Hydrophilic surface: 229.789

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

MMs02388078
NCID-ZINC04430157