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MMsINC code: MMs00766833

Type: Ionized
Formula: C₂₀H₁₆NO₆S-

SMILES:

S(C1CC(=O)N(C1=O)c1ccccc1C(OCC)=O)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C20H17NO6S/c1-2-27-20(26)12-7-3-5-9-14(12)21-17(22)11-16(18(21)23)28-15-10-6-4-8-13(15)19(24)25/h3-10,16H,2,11H2,1H3,(H,24,25)/p-1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8782 kcal/mol

Physical Properties
Molecular Weight: 398.415 g/mol	logS: -5.65358	SlogP: 1.651	Reactive groups: 0

Topological Properties
Globularity: 0.0590323	Sterimol/B1: 3.79805	Sterimol/B2: 3.91241	Sterimol/B3: 3.91959
Sterimol/B4: 6.80347	Sterimol/L: 17.2688

Surface and Volume Properties
Accessible surface: 607.986	Positive charged surface: 323.98	Negative charged surface: 284.006	Volume: 350.75
Hydrophobic surface: 427.222	Hydrophilic surface: 180.764

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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:

MMs00766832
CHEMBRIDGE-ZINC04263615