MMsINC Database Search


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MMsINC code: MMs01395666

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1ccccc1OCC)c1cc(C)c(cc1)C

InChI:

InChI=1/C20H26N2O3S/c1-4-25-20-8-6-5-7-19(20)21-11-13-22(14-12-21)26(23,24)18-10-9-16(2)17(3)15-18/h5-10,15H,4,11-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.565 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.49446	SlogP: 3.21304	Reactive groups: 0

Topological Properties
Globularity: 0.0858404	Sterimol/B1: 2.32233	Sterimol/B2: 3.9609	Sterimol/B3: 4.42751
Sterimol/B4: 8.70823	Sterimol/L: 17.8813

Surface and Volume Properties
Accessible surface: 651.8	Positive charged surface: 424.876	Negative charged surface: 226.925	Volume: 361.875
Hydrophobic surface: 563.056	Hydrophilic surface: 88.744

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.