MMsINC Database Search


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MMsINC code: MMs00181146

Type: Neutral
Formula: C₂₄H₂₆N₂O₆S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1cc(OC)ccc1)c1ccc(OC)cc1OC)c1ccc(cc1)C

InChI:

InChI=1/C24H26N2O6S/c1-17-8-11-21(12-9-17)33(28,29)26(22-13-10-20(31-3)15-23(22)32-4)16-24(27)25-18-6-5-7-19(14-18)30-2/h5-15H,16H2,1-4H3,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.135 kcal/mol

Physical Properties
Molecular Weight: 470.546 g/mol	logS: -5.74379	SlogP: 3.85482	Reactive groups: 0

Topological Properties
Globularity: 0.0930472	Sterimol/B1: 2.63176	Sterimol/B2: 4.44309	Sterimol/B3: 4.77538
Sterimol/B4: 11.8612	Sterimol/L: 18.2513

Surface and Volume Properties
Accessible surface: 736.752	Positive charged surface: 499.984	Negative charged surface: 236.768	Volume: 432.5
Hydrophobic surface: 637.074	Hydrophilic surface: 99.678

Pharmacophoric Properties
Hydrogen bond donors: 1	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.