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MMsINC code: MMs02156661

Type: Ionized
Formula: C₁₉H₁₉N₂O₅S-

SMILES:

S(=O)(=O)(N(CC=C)c1ccccc1C(=O)NCC(=O)[O-])c1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.2406 kcal/mol

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -4.18142	SlogP: 0.85602	Reactive groups: 0

Topological Properties
Globularity: 0.206655	Sterimol/B1: 2.4286	Sterimol/B2: 5.20343	Sterimol/B3: 6.27799
Sterimol/B4: 7.09788	Sterimol/L: 15.3563

Surface and Volume Properties
Accessible surface: 601.09	Positive charged surface: 311.348	Negative charged surface: 289.743	Volume: 353.5
Hydrophobic surface: 403.518	Hydrophilic surface: 197.572

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

search links for this molecule:

Parent related molecule:

MMs02156660
MAYBRIDGE-ZINC01046943