MMsINC Database Search


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MMsINC code: MMs00341451

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

s1cccc1C(=O)Nc1ccc(NC(=O)c2cc(OC(C)C)ccc2)cc1OC

InChI:

InChI=1/C22H22N2O4S/c1-14(2)28-17-7-4-6-15(12-17)21(25)23-16-9-10-18(19(13-16)27-3)24-22(26)20-8-5-11-29-20/h4-14H,1-3H3,(H,23,25)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.502 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.88671	SlogP: 5.0485	Reactive groups: 0

Topological Properties
Globularity: 0.0187413	Sterimol/B1: 2.21841	Sterimol/B2: 4.40045	Sterimol/B3: 4.49362
Sterimol/B4: 6.54743	Sterimol/L: 22.6493

Surface and Volume Properties
Accessible surface: 708.435	Positive charged surface: 417.203	Negative charged surface: 291.232	Volume: 382.5
Hydrophobic surface: 581.43	Hydrophilic surface: 127.005

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.