MMsINC Database Search


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MMsINC code: MMs02723191

Type: Neutral
Formula: C₂₃H₂₆N₂O₂S

SMILES:

S=C(N1CCCCC1)c1c2c(n(c1)CCOc1ccc(OC)cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7942 kcal/mol

Physical Properties
Molecular Weight: 394.539 g/mol	logS: -5.73008	SlogP: 5.1567	Reactive groups: 0

Topological Properties
Globularity: 0.114182	Sterimol/B1: 2.67327	Sterimol/B2: 3.58962	Sterimol/B3: 5.99942
Sterimol/B4: 8.94569	Sterimol/L: 16.806

Surface and Volume Properties
Accessible surface: 695.096	Positive charged surface: 460.12	Negative charged surface: 232.186	Volume: 392.125
Hydrophobic surface: 613.524	Hydrophilic surface: 81.572

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.