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ENAMINE-ZINC03265519

MMsINC code: MMs01339415

Type: Ionized
Formula: C₁₉H₁₉N₂O₅S-

SMILES:

S(=O)(=O)(NC(Cc1c2c([nH]c1)cccc2)C(=O)[O-])c1ccc(OCC)cc1

InChI:

InChI=1/C19H20N2O5S/c1-2-26-14-7-9-15(10-8-14)27(24,25)21-18(19(22)23)11-13-12-20-17-6-4-3-5-16(13)17/h3-10,12,18,20-21H,2,11H2,1H3,(H,22,23)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.4267 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -3.97601	SlogP: 1.20607	Reactive groups: 0

Topological Properties
Globularity: 0.0865222	Sterimol/B1: 3.33402	Sterimol/B2: 4.3665	Sterimol/B3: 5.00486
Sterimol/B4: 5.22234	Sterimol/L: 17.9455

Surface and Volume Properties
Accessible surface: 618.581	Positive charged surface: 346	Negative charged surface: 269.908	Volume: 349.5
Hydrophobic surface: 423.761	Hydrophilic surface: 194.82

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01339414
ENAMINE-ZINC03265519