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MMsINC code: MMs01671756

Type: Ionized
Formula: C₂₀H₁₉N₂O₂S-

SMILES:

s1c2c(nc1/C(=C/c1ccc(N(C)C)cc1)/CCC(=O)[O-])cccc2

InChI:

InChI=1/C20H20N2O2S/c1-22(2)16-10-7-14(8-11-16)13-15(9-12-19(23)24)20-21-17-5-3-4-6-18(17)25-20/h3-8,10-11,13H,9,12H2,1-2H3,(H,23,24)/p-1/b15-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.9156 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -4.10622	SlogP: 3.433	Reactive groups: 0

Topological Properties
Globularity: 0.0537931	Sterimol/B1: 2.46834	Sterimol/B2: 4.35192	Sterimol/B3: 4.56888
Sterimol/B4: 6.42027	Sterimol/L: 18.5408

Surface and Volume Properties
Accessible surface: 620.817	Positive charged surface: 379.364	Negative charged surface: 241.452	Volume: 341
Hydrophobic surface: 504.158	Hydrophilic surface: 116.659

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01671755
ENAMINE-ZINC06551642