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MMsINC code: MMs03386181

Type: Ionized
Formula: C₂₀H₁₉N₂O₃S-

SMILES:

S=C(Nc1ccccc1C(=O)[O-])NC(=O)\C=C/c1ccc(cc1)C(C)C

InChI:

InChI=1/C20H20N2O3S/c1-13(2)15-10-7-14(8-11-15)9-12-18(23)22-20(26)21-17-6-4-3-5-16(17)19(24)25/h3-13H,1-2H3,(H,24,25)(H2,21,22,23,26)/p-1/b12-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0753 kcal/mol

Physical Properties
Molecular Weight: 367.449 g/mol	logS: -7.05839	SlogP: 2.6999	Reactive groups: 0

Topological Properties
Globularity: 0.0347758	Sterimol/B1: 2.40271	Sterimol/B2: 4.31674	Sterimol/B3: 5.11873
Sterimol/B4: 5.42406	Sterimol/L: 19.5431

Surface and Volume Properties
Accessible surface: 650.459	Positive charged surface: 338.16	Negative charged surface: 312.299	Volume: 351.125
Hydrophobic surface: 440.225	Hydrophilic surface: 210.234

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs03386180
PUBCHEM-ZINC05789863