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CHEMBLOCK-ZINC01423270

MMsINC code: MMs00519571

Type: Ionized
Formula: C₁₉H₁₇N₂O₆S-

SMILES:

S(=O)(=O)(N1C(CCC1=O)C(=O)Nc1ccccc1C(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C19H18N2O6S/c1-12-6-8-13(9-7-12)28(26,27)21-16(10-11-17(21)22)18(23)20-15-5-3-2-4-14(15)19(24)25/h2-9,16H,10-11H2,1H3,(H,20,23)(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)=19.4872 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.419 g/mol	logS: -4.6368	SlogP: 0.67692	Reactive groups: 0

Topological Properties
Globularity: 0.120447	Sterimol/B1: 2.28697	Sterimol/B2: 3.87443	Sterimol/B3: 4.62651
Sterimol/B4: 7.70856	Sterimol/L: 16.7137

Surface and Volume Properties
Accessible surface: 611.436	Positive charged surface: 300.551	Negative charged surface: 310.885	Volume: 347.75
Hydrophobic surface: 432.965	Hydrophilic surface: 178.471

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:

MMs00519570
CHEMBLOCK-ZINC01423270