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MMsINC code: MMs03537249

Type: Neutral
Formula: C₁₁H₁₃NO₆S

SMILES:

S(CC(N)C(O)=O)c1cc(cc(O)c1O)CC(O)=O

InChI:

InChI=1/C11H13NO6S/c12-6(11(17)18)4-19-8-2-5(3-9(14)15)1-7(13)10(8)16/h1-2,6,13,16H,3-4,12H2,(H,14,15)(H,17,18)/t6-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.9831 kcal/mol

Physical Properties
Molecular Weight: 287.292 g/mol	logS: -1.40045	SlogP: 0.22887	Reactive groups: 0

Topological Properties
Globularity: 0.0878743	Sterimol/B1: 2.97157	Sterimol/B2: 3.7938	Sterimol/B3: 4.80901
Sterimol/B4: 6.15399	Sterimol/L: 12.169

Surface and Volume Properties
Accessible surface: 496.884	Positive charged surface: 312.079	Negative charged surface: 184.805	Volume: 238.625
Hydrophobic surface: 137.209	Hydrophilic surface: 359.675

Pharmacophoric Properties
Hydrogen bond donors: 7	Hydrogen bond acceptors: 7	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

MMs03537250
PUBCHEM-ZINC06091264