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MMsINC code: MMs01529183

Type: Neutral
Formula: C₁₂H₁₅NO₆S

SMILES:

S(=O)(=O)(NCCC(O)=O)c1cc2OCCCOc2cc1

InChI:

InChI=1/C12H15NO6S/c14-12(15)4-5-13-20(16,17)9-2-3-10-11(8-9)19-7-1-6-18-10/h2-3,8,13H,1,4-7H2,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=21.1951 kcal/mol

Physical Properties
Molecular Weight: 301.319 g/mol	logS: -1.55199	SlogP: 0.6009	Reactive groups: 0

Topological Properties
Globularity: 0.0832347	Sterimol/B1: 2.87913	Sterimol/B2: 2.92553	Sterimol/B3: 4.79196
Sterimol/B4: 6.5135	Sterimol/L: 14.7518

Surface and Volume Properties
Accessible surface: 498.709	Positive charged surface: 316.01	Negative charged surface: 182.699	Volume: 250.375
Hydrophobic surface: 295.451	Hydrophilic surface: 203.258

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs01529184
ENAMINE-ZINC03888124