MMsINC Database Search


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MMsINC code: MMs01999935

Type: Neutral
Formula: C₂₂H₂₄N₂O₅S

SMILES:

S(=O)(=O)(c1cnc2c(cc(OCC)cc2)c1N1CCOCC1)c1ccc(OC)cc1

InChI:

InChI=1/C22H24N2O5S/c1-3-29-17-6-9-20-19(14-17)22(24-10-12-28-13-11-24)21(15-23-20)30(25,26)18-7-4-16(27-2)5-8-18/h4-9,14-15H,3,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.015 kcal/mol

Physical Properties
Molecular Weight: 428.509 g/mol	logS: -4.58483	SlogP: 3.3115	Reactive groups: 0

Topological Properties
Globularity: 0.19136	Sterimol/B1: 3.31006	Sterimol/B2: 3.66383	Sterimol/B3: 6.654
Sterimol/B4: 6.88453	Sterimol/L: 17.3544

Surface and Volume Properties
Accessible surface: 639.204	Positive charged surface: 441.651	Negative charged surface: 194.572	Volume: 386.25
Hydrophobic surface: 506.246	Hydrophilic surface: 132.958

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 6	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.