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MMsINC code: MMs03696290

Type: Neutral
Formula: C₂₀H₂₀N₂O₄S

SMILES:

[SH](CC(O)=O)=C1N\C(=C\c2ccc(OC)cc2)\C(=O)N1Cc1ccccc1

InChI:

InChI=1/C20H20N2O4S/c1-26-16-9-7-14(8-10-16)11-17-19(25)22(12-15-5-3-2-4-6-15)20(21-17)27-13-18(23)24/h2-11,21,27H,12-13H2,1H3,(H,23,24)/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=142.717 kcal/mol

Physical Properties
Molecular Weight: 384.456 g/mol	logS: -4.67783	SlogP: 2.28099	Reactive groups: 0

Topological Properties
Globularity: 0.0731546	Sterimol/B1: 3.31016	Sterimol/B2: 4.20934	Sterimol/B3: 6.12757
Sterimol/B4: 6.28496	Sterimol/L: 17.6988

Surface and Volume Properties
Accessible surface: 637.657	Positive charged surface: 410.864	Negative charged surface: 226.793	Volume: 352.125
Hydrophobic surface: 487.136	Hydrophilic surface: 150.521

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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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Ions/Tautomers related molecules

MMs03696291
PUBCHEM-ZINC06381786