MMsINC Database Search


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MMsINC code: MMs01501433

Type: Neutral
Formula: C₂₂H₂₈N₂O₆S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(OC)c(C)c(OC)c1)c1ccc(OCC)cc1

InChI:

InChI=1/C22H28N2O6S/c1-5-30-18-6-8-19(9-7-18)31(26,27)24-12-10-23(11-13-24)22(25)17-14-20(28-3)16(2)21(15-17)29-4/h6-9,14-15H,5,10-13H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.107 kcal/mol

Physical Properties
Molecular Weight: 448.54 g/mol	logS: -3.92058	SlogP: 2.55762	Reactive groups: 0

Topological Properties
Globularity: 0.0969743	Sterimol/B1: 3.5555	Sterimol/B2: 4.24865	Sterimol/B3: 5.86054
Sterimol/B4: 7.22576	Sterimol/L: 20.0659

Surface and Volume Properties
Accessible surface: 732.781	Positive charged surface: 523.224	Negative charged surface: 209.557	Volume: 414.875
Hydrophobic surface: 611.936	Hydrophilic surface: 120.845

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.