MMsINC Database Search


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MMsINC code: MMs01464195

Type: Neutral
Formula: C₂₂H₂₈N₂O₆S

SMILES:

S(=O)(=O)(N(C)c1ccccc1OC)c1ccc(cc1)C(OCC(=O)NCCC(C)C)=O

InChI:

InChI=1/C22H28N2O6S/c1-16(2)13-14-23-21(25)15-30-22(26)17-9-11-18(12-10-17)31(27,28)24(3)19-7-5-6-8-20(19)29-4/h5-12,16H,13-15H2,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.7369 kcal/mol

Physical Properties
Molecular Weight: 448.54 g/mol	logS: -5.2864	SlogP: 2.8394	Reactive groups: 0

Topological Properties
Globularity: 0.0320175	Sterimol/B1: 3.02207	Sterimol/B2: 3.76657	Sterimol/B3: 4.80781
Sterimol/B4: 5.78792	Sterimol/L: 23.4175

Surface and Volume Properties
Accessible surface: 736.843	Positive charged surface: 489.693	Negative charged surface: 247.151	Volume: 420.25
Hydrophobic surface: 551.907	Hydrophilic surface: 184.936

Pharmacophoric Properties
Hydrogen bond donors: 1	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.