MMsINC Database Search


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MMsINC code: MMs01161427

Type: Neutral
Formula: C₁₈H₂₀N₂O₂S

SMILES:

s1c2n(C(C)c3ccccc3)c(cc2cc1)C(=O)NCCOC

InChI:

InChI=1/C18H20N2O2S/c1-13(14-6-4-3-5-7-14)20-16(17(21)19-9-10-22-2)12-15-8-11-23-18(15)20/h3-8,11-13H,9-10H2,1-2H3,(H,19,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.522 kcal/mol

Physical Properties
Molecular Weight: 328.436 g/mol	logS: -4.52384	SlogP: 3.7838	Reactive groups: 0

Topological Properties
Globularity: 0.100528	Sterimol/B1: 2.32779	Sterimol/B2: 5.09363	Sterimol/B3: 5.15039
Sterimol/B4: 6.2432	Sterimol/L: 14.4383

Surface and Volume Properties
Accessible surface: 553.166	Positive charged surface: 350.805	Negative charged surface: 196.371	Volume: 314.875
Hydrophobic surface: 496.095	Hydrophilic surface: 57.071

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.