MMsINC Database Search


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MMsINC code: MMs00379947

Type: Neutral
Formula: C₂₂H₂₂N₂O₄S

SMILES:

S(CC(=O)NCc1ccc(OC)cc1)c1nc2c(cc1CC)cc1OCOc1c2

InChI:

InChI=1/C22H22N2O4S/c1-3-15-8-16-9-19-20(28-13-27-19)10-18(16)24-22(15)29-12-21(25)23-11-14-4-6-17(26-2)7-5-14/h4-10H,3,11-13H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7349 kcal/mol

Physical Properties
Molecular Weight: 410.494 g/mol	logS: -5.92772	SlogP: 4.20937	Reactive groups: 0

Topological Properties
Globularity: 0.0319213	Sterimol/B1: 2.55901	Sterimol/B2: 3.33356	Sterimol/B3: 4.14969
Sterimol/B4: 11.2047	Sterimol/L: 19.2434

Surface and Volume Properties
Accessible surface: 714.636	Positive charged surface: 483.251	Negative charged surface: 225.142	Volume: 382.75
Hydrophobic surface: 533.37	Hydrophilic surface: 181.266

Pharmacophoric Properties
Hydrogen bond donors: 1	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.