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MMsINC code: MMs03496091

Type: Neutral
Formula: C₉H₁₅NO₅S

SMILES:

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

InChI:

InChI=1/C9H15NO5S/c1-5(8(12)13)3-16-4-7(9(14)15)10-6(2)11/h5,7H,3-4H2,1-2H3,(H,10,11)(H,12,13)(H,14,15)/t5-,7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1682 kcal/mol

Physical Properties
Molecular Weight: 249.287 g/mol	logS: -0.83772	SlogP: 0.0296	Reactive groups: 0

Topological Properties
Globularity: 0.0811878	Sterimol/B1: 1.969	Sterimol/B2: 4.21272	Sterimol/B3: 4.53962
Sterimol/B4: 5.75053	Sterimol/L: 14.0665

Surface and Volume Properties
Accessible surface: 474.866	Positive charged surface: 294.279	Negative charged surface: 180.586	Volume: 219.875
Hydrophobic surface: 214.906	Hydrophilic surface: 259.96

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

MMs03496092
PUBCHEM-ZINC06020917