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MMsINC code: MMs00571642

Type: Neutral
Formula: C₂₁H₂₂N₂O₄S

SMILES:

s1c2nc(C)c(C)c(c2c(NC(=O)c2ccccc2OC)c1C(OCC)=O)C

InChI:

InChI=1/C21H22N2O4S/c1-6-27-21(25)18-17(16-12(3)11(2)13(4)22-20(16)28-18)23-19(24)14-9-7-8-10-15(14)26-5/h7-10H,6H2,1-5H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.546 kcal/mol

Physical Properties
Molecular Weight: 398.483 g/mol	logS: -6.22168	SlogP: 4.65916	Reactive groups: 0

Topological Properties
Globularity: 0.114487	Sterimol/B1: 4.06461	Sterimol/B2: 4.59825	Sterimol/B3: 6.65858
Sterimol/B4: 8.49488	Sterimol/L: 15.2806

Surface and Volume Properties
Accessible surface: 651.173	Positive charged surface: 407.841	Negative charged surface: 240.095	Volume: 369
Hydrophobic surface: 555.498	Hydrophilic surface: 95.675

Pharmacophoric Properties
Hydrogen bond donors: 1	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.