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MMsINC code: MMs00482893

Type: Neutral
Formula: C₉H₁₆N₂O₅S

SMILES:

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

InChI:

InChI=1/C9H16N2O5S/c1-17-3-2-5(10)8(14)11-6(9(15)16)4-7(12)13/h5-6H,2-4,10H2,1H3,(H,11,14)(H,12,13)(H,15,16)/t5-,6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9533 kcal/mol

Physical Properties
Molecular Weight: 264.302 g/mol	logS: -0.52172	SlogP: -0.8891	Reactive groups: 0

Topological Properties
Globularity: 0.11579	Sterimol/B1: 2.10425	Sterimol/B2: 4.77344	Sterimol/B3: 4.8707
Sterimol/B4: 5.44947	Sterimol/L: 14.2967

Surface and Volume Properties
Accessible surface: 488.007	Positive charged surface: 298.571	Negative charged surface: 189.436	Volume: 229.125
Hydrophobic surface: 193.455	Hydrophilic surface: 294.552

Pharmacophoric Properties
Hydrogen bond donors: 6	Hydrogen bond acceptors: 6	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00482894
BACHEM-ZINC02384835