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MMsINC code: MMs03219569

Type: Neutral
Formula: C₉H₁₅NO₅S

SMILES:

S(CC(NC(=O)C)C(O)=O)CCC(OC)=O

InChI:

InChI=1/C9H15NO5S/c1-6(11)10-7(9(13)14)5-16-4-3-8(12)15-2/h7H,3-5H2,1-2H3,(H,10,11)(H,13,14)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.7567 kcal/mol

Physical Properties
Molecular Weight: 249.287 g/mol	logS: -1.04828	SlogP: -0.128	Reactive groups: 1

Topological Properties
Globularity: 0.0341679	Sterimol/B1: 2.15134	Sterimol/B2: 2.50723	Sterimol/B3: 3.32871
Sterimol/B4: 7.66154	Sterimol/L: 15.2829

Surface and Volume Properties
Accessible surface: 488.6	Positive charged surface: 332.023	Negative charged surface: 156.577	Volume: 222.25
Hydrophobic surface: 290.596	Hydrophilic surface: 198.004

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs03219570
PUBCHEM-ZINC05167332