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CHEMBLOCK-ZINC01059627

MMsINC code: MMs00511687

Type: Ionized
Formula: C₁₉H₁₉N₂O₅S-

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1C)C(=O)Nc1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C19H20N2O5S/c1-13-7-8-14(12-17(13)27(25,26)21-9-2-3-10-21)18(22)20-16-6-4-5-15(11-16)19(23)24/h4-8,11-12H,2-3,9-10H2,1H3,(H,20,22)(H,23,24)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.4871 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -4.21113	SlogP: 1.39532	Reactive groups: 0

Topological Properties
Globularity: 0.0541016	Sterimol/B1: 2.39497	Sterimol/B2: 3.86483	Sterimol/B3: 4.22577
Sterimol/B4: 8.2244	Sterimol/L: 16.6102

Surface and Volume Properties
Accessible surface: 619.253	Positive charged surface: 331.338	Negative charged surface: 287.915	Volume: 345.125
Hydrophobic surface: 433.019	Hydrophilic surface: 186.234

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00511686
CHEMBLOCK-ZINC01059627