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MMsINC code: MMs03339477

Type: Neutral
Formula: C₇H₁₁NO₄S

SMILES:

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

InChI:

InChI=1/C7H11NO4S/c1-4(9)8-7(3,6(11)12)13-5(2)10/h1-3H3,(H,8,9)(H,11,12)/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.7156 kcal/mol

Physical Properties
Molecular Weight: 205.234 g/mol	logS: -1.53603	SlogP: 0.203	Reactive groups: 0

Topological Properties
Globularity: 0.184933	Sterimol/B1: 2.27617	Sterimol/B2: 2.66621	Sterimol/B3: 3.69878
Sterimol/B4: 7.18966	Sterimol/L: 10.8736

Surface and Volume Properties
Accessible surface: 379.27	Positive charged surface: 216.739	Negative charged surface: 162.531	Volume: 178
Hydrophobic surface: 204.974	Hydrophilic surface: 174.296

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

MMs03339478
PUBCHEM-ZINC05663389