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MMsINC code: MMs01460547

Type: Neutral
Formula: C₂₂H₂₀N₂O₅S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(OCC(=O)Nc1ccccc1-c1ccccc1)=O

InChI:

InChI=1/C22H20N2O5S/c1-23-30(27,28)18-11-7-10-17(14-18)22(26)29-15-21(25)24-20-13-6-5-12-19(20)16-8-3-2-4-9-16/h2-14,23H,15H2,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3443 kcal/mol

Physical Properties
Molecular Weight: 424.477 g/mol	logS: -6.0274	SlogP: 3.0572	Reactive groups: 0

Topological Properties
Globularity: 0.0385022	Sterimol/B1: 2.39729	Sterimol/B2: 4.69233	Sterimol/B3: 5.47429
Sterimol/B4: 7.16445	Sterimol/L: 18.8674

Surface and Volume Properties
Accessible surface: 700.693	Positive charged surface: 397.53	Negative charged surface: 299.431	Volume: 383.5
Hydrophobic surface: 540.509	Hydrophilic surface: 160.184

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.