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MMsINC code: MMs00935259

Type: Ionized
Formula: C₁₄H₁₈NO₆S-

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)/p-1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4692 kcal/mol

Physical Properties
Molecular Weight: 328.365 g/mol	logS: -3.28817	SlogP: 0.0448	Reactive groups: 0

Topological Properties
Globularity: 0.093768	Sterimol/B1: 3.37078	Sterimol/B2: 3.37327	Sterimol/B3: 5.60407
Sterimol/B4: 5.66978	Sterimol/L: 16.5127

Surface and Volume Properties
Accessible surface: 537.477	Positive charged surface: 334.954	Negative charged surface: 202.523	Volume: 282.5
Hydrophobic surface: 357.823	Hydrophilic surface: 179.654

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 2	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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Parent related molecule:

MMs00935258
CHEMDIV-ZINC04424471