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MMsINC code: MMs02156647

Type: Ionized
Formula: C₁₉H₁₉N₂O₅S-

SMILES:

S(=O)(=O)(N(CC=C)c1ccccc1C(=O)NCC(=O)[O-])c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O5S/c1-3-12-21(27(25,26)15-10-8-14(2)9-11-15)17-7-5-4-6-16(17)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)=67.9483 kcal/mol

Physical Properties
Molecular Weight: 387.436 g/mol	logS: -4.49487	SlogP: 0.85602	Reactive groups: 0

Topological Properties
Globularity: 0.120763	Sterimol/B1: 4.29874	Sterimol/B2: 4.70765	Sterimol/B3: 4.95186
Sterimol/B4: 5.18929	Sterimol/L: 17.9868

Surface and Volume Properties
Accessible surface: 610.393	Positive charged surface: 319.756	Negative charged surface: 290.638	Volume: 354.5
Hydrophobic surface: 400.134	Hydrophilic surface: 210.259

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:

MMs02156646
MAYBRIDGE-ZINC01046906