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MMsINC code: MMs00674889

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S=C(Nc1cc(ccc1C)C(O)=O)NC(=O)COc1ccc(cc1)C(C)C

InChI:

InChI=1/C20H22N2O4S/c1-12(2)14-6-8-16(9-7-14)26-11-18(23)22-20(27)21-17-10-15(19(24)25)5-4-13(17)3/h4-10,12H,11H2,1-3H3,(H,24,25)(H2,21,22,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.664 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -6.52941	SlogP: 3.70862	Reactive groups: 0

Topological Properties
Globularity: 0.0211017	Sterimol/B1: 2.03125	Sterimol/B2: 3.06549	Sterimol/B3: 3.79543
Sterimol/B4: 8.06368	Sterimol/L: 20.6135

Surface and Volume Properties
Accessible surface: 673.685	Positive charged surface: 406.607	Negative charged surface: 267.078	Volume: 358.875
Hydrophobic surface: 424.852	Hydrophilic surface: 248.833

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs00674890
CHEMBRIDGE-ZINC01157997