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MMsINC code: MMs00935258

Type: Neutral
Formula: C₁₄H₁₉NO₆S

SMILES:

S(=O)(=O)(NC(CCCC)C(O)=O)c1cc2OCCOc2cc1

InChI:

InChI=1/C14H19NO6S/c1-2-3-4-11(14(16)17)15-22(18,19)10-5-6-12-13(9-10)21-8-7-20-12/h5-6,9,11,15H,2-4,7-8H2,1H3,(H,16,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.1326 kcal/mol

Physical Properties
Molecular Weight: 329.373 g/mol	logS: -3.02772	SlogP: 1.3795	Reactive groups: 0

Topological Properties
Globularity: 0.0775551	Sterimol/B1: 2.79826	Sterimol/B2: 3.87956	Sterimol/B3: 4.75813
Sterimol/B4: 5.23847	Sterimol/L: 16.945

Surface and Volume Properties
Accessible surface: 541.34	Positive charged surface: 361.709	Negative charged surface: 179.631	Volume: 286.625
Hydrophobic surface: 357.72	Hydrophilic surface: 183.62

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

MMs00935259
CHEMDIV-ZINC04424471