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MMsINC code: MMs03507036

Type: Neutral
Formula: C₁₁H₁₃NO₆S

SMILES:

S1C2N(C(=O)C2C(O)C)C(C(O)=O)=C1COC(=O)C

InChI:

InChI=1/C11H13NO6S/c1-4(13)7-9(15)12-8(11(16)17)6(19-10(7)12)3-18-5(2)14/h4,7,10,13H,3H2,1-2H3,(H,16,17)/t4-,7-,10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.778 kcal/mol

Physical Properties
Molecular Weight: 287.292 g/mol	logS: -1.75685	SlogP: -0.2422	Reactive groups: 0

Topological Properties
Globularity: 0.116854	Sterimol/B1: 2.41923	Sterimol/B2: 2.65092	Sterimol/B3: 5.24388
Sterimol/B4: 6.0927	Sterimol/L: 14.1489

Surface and Volume Properties
Accessible surface: 469.097	Positive charged surface: 251.858	Negative charged surface: 178.862	Volume: 235.375
Hydrophobic surface: 215.25	Hydrophilic surface: 253.847

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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

MMs03507037
PUBCHEM-ZINC06037048