MMsINC Database Search


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MMsINC code: MMs00672114

Type: Neutral
Formula: C₂₃H₂₆N₂O₂S

SMILES:

S=C(N1CCOCC1)c1c2c(n(c1)CCOc1cc(ccc1C)C)cccc2

InChI:

InChI=1/C23H26N2O2S/c1-17-7-8-18(2)22(15-17)27-14-11-25-16-20(19-5-3-4-6-21(19)25)23(28)24-9-12-26-13-10-24/h3-8,15-16H,9-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.855 kcal/mol

Physical Properties
Molecular Weight: 394.539 g/mol	logS: -5.85142	SlogP: 4.61124	Reactive groups: 0

Topological Properties
Globularity: 0.134957	Sterimol/B1: 2.36482	Sterimol/B2: 2.91452	Sterimol/B3: 6.36617
Sterimol/B4: 8.43712	Sterimol/L: 17.1877

Surface and Volume Properties
Accessible surface: 696.58	Positive charged surface: 450.506	Negative charged surface: 244.011	Volume: 394
Hydrophobic surface: 616.998	Hydrophilic surface: 79.582

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.