MMsINC Database Search


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MMsINC code: MMs02763059

Type: Neutral
Formula: C₂₂H₂₆N₂O₆S

SMILES:

S(=O)(=O)(Nc1cc(OC)c(OC)cc1Cc1nccc2c1cc(OC)c(OC)c2)CC

InChI:

InChI=1/C22H26N2O6S/c1-6-31(25,26)24-17-13-22(30-5)20(28-3)11-15(17)9-18-16-12-21(29-4)19(27-2)10-14(16)7-8-23-18/h7-8,10-13,24H,6,9H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.632 kcal/mol

Physical Properties
Molecular Weight: 446.524 g/mol	logS: -4.32718	SlogP: 3.62157	Reactive groups: 0

Topological Properties
Globularity: 0.154026	Sterimol/B1: 2.37441	Sterimol/B2: 2.70007	Sterimol/B3: 5.78874
Sterimol/B4: 9.80779	Sterimol/L: 15.217

Surface and Volume Properties
Accessible surface: 651.546	Positive charged surface: 483.79	Negative charged surface: 159.967	Volume: 405.375
Hydrophobic surface: 523.637	Hydrophilic surface: 127.909

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	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.