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MMsINC code: MMs03802294

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S=C(Nc1cccc(C(O)=O)c1C)NC(=O)c1cc(OCCCC)ccc1

InChI:

InChI=1/C20H22N2O4S/c1-3-4-11-26-15-8-5-7-14(12-15)18(23)22-20(27)21-17-10-6-9-16(13(17)2)19(24)25/h5-10,12H,3-4,11H2,1-2H3,(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)=144.887 kcal/mol

Physical Properties
Molecular Weight: 386.472 g/mol	logS: -6.04281	SlogP: 3.99892	Reactive groups: 0

Topological Properties
Globularity: 0.015235	Sterimol/B1: 2.52843	Sterimol/B2: 3.54556	Sterimol/B3: 3.90241
Sterimol/B4: 5.5333	Sterimol/L: 23.5506

Surface and Volume Properties
Accessible surface: 678.538	Positive charged surface: 414.913	Negative charged surface: 263.625	Volume: 360.75
Hydrophobic surface: 462.554	Hydrophilic surface: 215.984

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

MMs03802295
PUBCHEM-ZINC06569807