MMsINC Database Search


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MMsINC code: MMs02039879

Type: Neutral
Formula: C₂₂H₂₄N₂O₄S

SMILES:

S(=O)(=O)(c1cnc2c(cc(OC)c(OC)c2)c1N1CCCCC1)c1ccccc1

InChI:

InChI=1/C22H24N2O4S/c1-27-19-13-17-18(14-20(19)28-2)23-15-21(22(17)24-11-7-4-8-12-24)29(25,26)16-9-5-3-6-10-16/h3,5-6,9-10,13-15H,4,7-8,11-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=181.294 kcal/mol

Physical Properties
Molecular Weight: 412.51 g/mol	logS: -4.72029	SlogP: 4.0751	Reactive groups: 0

Topological Properties
Globularity: 0.159199	Sterimol/B1: 2.7406	Sterimol/B2: 3.32827	Sterimol/B3: 5.36686
Sterimol/B4: 8.2401	Sterimol/L: 15.421

Surface and Volume Properties
Accessible surface: 602.265	Positive charged surface: 415.93	Negative charged surface: 183.634	Volume: 377
Hydrophobic surface: 506.512	Hydrophilic surface: 95.753

Pharmacophoric Properties
Hydrogen bond donors: 0	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.