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MMsINC code: MMs00485140

Type: Neutral
Formula: C₇H₁₃NO₄S

SMILES:

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

InChI:

InChI=1/C7H13NO4S/c1-5(9)8-6(7(10)11)3-4-13(2)12/h6H,3-4H2,1-2H3,(H,8,9)(H,10,11)/t6-,13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.1218 kcal/mol

Physical Properties
Molecular Weight: 207.25 g/mol	logS: -0.22873	SlogP: -0.6557	Reactive groups: 0

Topological Properties
Globularity: 0.076383	Sterimol/B1: 2.2065	Sterimol/B2: 2.79211	Sterimol/B3: 3.37856
Sterimol/B4: 7.61448	Sterimol/L: 11.7288

Surface and Volume Properties
Accessible surface: 408.814	Positive charged surface: 254.218	Negative charged surface: 154.596	Volume: 181.875
Hydrophobic surface: 245.923	Hydrophilic surface: 162.891

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

MMs00485141
BACHEM-ZINC04899638