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MMsINC code: MMs00749245

Type: Neutral
Formula: C₂₀H₂₂N₂O₄S

SMILES:

S=C(Nc1cc(ccc1C)C(O)=O)NC(=O)c1ccc(OCCCC)cc1

InChI:

InChI=1/C20H22N2O4S/c1-3-4-11-26-16-9-7-14(8-10-16)18(23)22-20(27)21-17-12-15(19(24)25)6-5-13(17)2/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)=128.537 kcal/mol

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

Topological Properties
Globularity: 0.0216952	Sterimol/B1: 2.64471	Sterimol/B2: 4.00411	Sterimol/B3: 4.22751
Sterimol/B4: 5.65095	Sterimol/L: 21.8294

Surface and Volume Properties
Accessible surface: 683.139	Positive charged surface: 412.369	Negative charged surface: 270.77	Volume: 362
Hydrophobic surface: 460.843	Hydrophilic surface: 222.296

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

MMs00749246
CHEMBRIDGE-ZINC03000193