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MMsINC code: MMs00976844

Type: Neutral
Formula: C₂₁H₂₈N₂O₅S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCCCOC(C)C)c1ccc(OC)cc1

InChI:

InChI=1/C21H28N2O5S/c1-16(2)28-14-4-13-22-21(24)18-7-5-17(6-8-18)15-23-29(25,26)20-11-9-19(27-3)10-12-20/h5-12,16,23H,4,13-15H2,1-3H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.005 kcal/mol

Physical Properties
Molecular Weight: 420.53 g/mol	logS: -4.1861	SlogP: 2.985	Reactive groups: 0

Topological Properties
Globularity: 0.0295069	Sterimol/B1: 2.35826	Sterimol/B2: 4.27461	Sterimol/B3: 4.69623
Sterimol/B4: 5.44731	Sterimol/L: 24.9873

Surface and Volume Properties
Accessible surface: 762.29	Positive charged surface: 496.094	Negative charged surface: 266.196	Volume: 399.75
Hydrophobic surface: 575.392	Hydrophilic surface: 186.898

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.