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MMsINC code: MMs03219561

Type: Neutral
Formula: C₇H₁₁NO₅S

SMILES:

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

InChI:

InChI=1/C7H11NO5S/c1-4(9)8-5(7(12)13)2-14-3-6(10)11/h5H,2-3H2,1H3,(H,8,9)(H,10,11)(H,12,13)/t5-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0984 kcal/mol

Physical Properties
Molecular Weight: 221.233 g/mol	logS: -0.75403	SlogP: -0.6065	Reactive groups: 0

Topological Properties
Globularity: 0.058428	Sterimol/B1: 2.1423	Sterimol/B2: 2.57357	Sterimol/B3: 3.36548
Sterimol/B4: 7.63462	Sterimol/L: 12.6074

Surface and Volume Properties
Accessible surface: 423.18	Positive charged surface: 252.517	Negative charged surface: 170.663	Volume: 184.5
Hydrophobic surface: 166.389	Hydrophilic surface: 256.791

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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

MMs03219562
PUBCHEM-ZINC05167323