MMsINC Database Search


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MMsINC code: MMs01363511

Type: Neutral
Formula: C₂₀H₂₆N₂O₄S

SMILES:

s1cccc1CC(=O)Nc1cc(OCC)c(N2CCOCC2)cc1OCC

InChI:

InChI=1/C20H26N2O4S/c1-3-25-18-14-17(22-7-9-24-10-8-22)19(26-4-2)13-16(18)21-20(23)12-15-6-5-11-27-15/h5-6,11,13-14H,3-4,7-10,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.303 kcal/mol

Physical Properties
Molecular Weight: 390.504 g/mol	logS: -4.19708	SlogP: 3.56327	Reactive groups: 0

Topological Properties
Globularity: 0.0714367	Sterimol/B1: 2.0682	Sterimol/B2: 2.97907	Sterimol/B3: 4.46825
Sterimol/B4: 12.0536	Sterimol/L: 17.0594

Surface and Volume Properties
Accessible surface: 696.375	Positive charged surface: 506.368	Negative charged surface: 190.007	Volume: 373.625
Hydrophobic surface: 589.911	Hydrophilic surface: 106.464

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.