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MMsINC code: MMs01403796

Type: Neutral
Formula: C₁₂H₁₅NO₆S

SMILES:

S(=O)(=O)(NC(C(O)=O)C)c1cc2OCCCOc2cc1

InChI:

InChI=1/C12H15NO6S/c1-8(12(14)15)13-20(16,17)9-3-4-10-11(7-9)19-6-2-5-18-10/h3-4,7-8,13H,2,5-6H2,1H3,(H,14,15)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.377 kcal/mol

Physical Properties
Molecular Weight: 301.319 g/mol	logS: -1.99728	SlogP: 0.5993	Reactive groups: 0

Topological Properties
Globularity: 0.0991242	Sterimol/B1: 2.246	Sterimol/B2: 3.28415	Sterimol/B3: 5.30934
Sterimol/B4: 5.64981	Sterimol/L: 14.2431

Surface and Volume Properties
Accessible surface: 485.275	Positive charged surface: 299.722	Negative charged surface: 185.553	Volume: 249.25
Hydrophobic surface: 274.114	Hydrophilic surface: 211.161

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 6	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

MMs01403797
ENAMINE-ZINC03374951