MMsINC Database Search


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MMsINC code: MMs01359705

Type: Neutral
Formula: C₂₂H₂₀N₂O₄S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)Nc1ccc(OCc2ccccc2)cc1

InChI:

InChI=1/C22H20N2O4S/c1-2-29(25,26)19-12-13-21-20(14-19)24-22(28-21)23-17-8-10-18(11-9-17)27-15-16-6-4-3-5-7-16/h3-14H,2,15H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9989 kcal/mol

Physical Properties
Molecular Weight: 408.478 g/mol	logS: -6.52313	SlogP: 5.2104	Reactive groups: 0

Topological Properties
Globularity: 0.0281382	Sterimol/B1: 2.42569	Sterimol/B2: 2.70635	Sterimol/B3: 4.51108
Sterimol/B4: 7.02721	Sterimol/L: 22.6682

Surface and Volume Properties
Accessible surface: 704.009	Positive charged surface: 391.118	Negative charged surface: 312.891	Volume: 373.75
Hydrophobic surface: 550.026	Hydrophilic surface: 153.983

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.