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MMsINC code: MMs00884293

Type: Ionized
Formula: C₁₅H₁₂NO₆S-

SMILES:

S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1cc2OCCOc2cc1

InChI:

InChI=1/C15H13NO6S/c17-15(18)10-1-3-11(4-2-10)16-23(19,20)12-5-6-13-14(9-12)22-8-7-21-13/h1-6,9,16H,7-8H2,(H,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.5557 kcal/mol

Physical Properties
Molecular Weight: 334.328 g/mol	logS: -3.52617	SlogP: 0.6221	Reactive groups: 0

Topological Properties
Globularity: 0.173689	Sterimol/B1: 2.79952	Sterimol/B2: 3.91689	Sterimol/B3: 5.6022
Sterimol/B4: 6.77546	Sterimol/L: 14.0756

Surface and Volume Properties
Accessible surface: 520.111	Positive charged surface: 275.516	Negative charged surface: 244.595	Volume: 275.375
Hydrophobic surface: 325.147	Hydrophilic surface: 194.964

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

MMs00884292
CHEMDIV-ZINC02689535