MMsINC Database Search


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MMsINC code: MMs00423239

Type: Neutral
Formula: C₂₂H₂₀N₂O₄S

SMILES:

s1cccc1CNC(=O)CN(C(=O)c1cc2OCCOc2cc1)c1ccccc1

InChI:

InChI=1/C22H20N2O4S/c25-21(23-14-18-7-4-12-29-18)15-24(17-5-2-1-3-6-17)22(26)16-8-9-19-20(13-16)28-11-10-27-19/h1-9,12-13H,10-11,14-15H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.81 kcal/mol

Physical Properties
Molecular Weight: 408.478 g/mol	logS: -5.24562	SlogP: 3.7489	Reactive groups: 0

Topological Properties
Globularity: 0.0431183	Sterimol/B1: 2.46325	Sterimol/B2: 3.1913	Sterimol/B3: 3.43512
Sterimol/B4: 13.2334	Sterimol/L: 16.1314

Surface and Volume Properties
Accessible surface: 664.177	Positive charged surface: 388.376	Negative charged surface: 275.802	Volume: 372
Hydrophobic surface: 578.42	Hydrophilic surface: 85.757

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.