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MMsINC code: MMs03263517

Type: Neutral
Formula: C₇H₁₁NO₄S

SMILES:

SCC(N(C(=O)C)C(=O)C)C(O)=O

InChI:

InChI=1/C7H11NO4S/c1-4(9)8(5(2)10)6(3-13)7(11)12/h6,13H,3H2,1-2H3,(H,11,12)/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.8937 kcal/mol

Physical Properties
Molecular Weight: 205.234 g/mol	logS: -1.04345	SlogP: -0.2356	Reactive groups: 1

Topological Properties
Globularity: 0.545489	Sterimol/B1: 3.11885	Sterimol/B2: 3.2433	Sterimol/B3: 5.59527
Sterimol/B4: 5.65981	Sterimol/L: 8.76414

Surface and Volume Properties
Accessible surface: 364.602	Positive charged surface: 192.508	Negative charged surface: 172.094	Volume: 171.375
Hydrophobic surface: 176.863	Hydrophilic surface: 187.739

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03263519
PUBCHEM-ZINC05419887