MMsINC Database Search


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MMsINC code: MMs01824768

Type: Neutral
Formula: C₂₃H₂₃N₃O₂S

SMILES:

s1cc(nc1/C(=C\Nc1ccc(OCCCC)cc1)/C#N)-c1ccc(OC)cc1

InChI:

InChI=1/C23H23N3O2S/c1-3-4-13-28-21-11-7-19(8-12-21)25-15-18(14-24)23-26-22(16-29-23)17-5-9-20(27-2)10-6-17/h5-12,15-16,25H,3-4,13H2,1-2H3/b18-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.976 kcal/mol

Physical Properties
Molecular Weight: 405.522 g/mol	logS: -5.85036	SlogP: 5.97418	Reactive groups: 0

Topological Properties
Globularity: 0.00644741	Sterimol/B1: 2.51286	Sterimol/B2: 2.54225	Sterimol/B3: 4.98266
Sterimol/B4: 10.17	Sterimol/L: 20.6436

Surface and Volume Properties
Accessible surface: 713.96	Positive charged surface: 418.279	Negative charged surface: 295.681	Volume: 397.25
Hydrophobic surface: 586.96	Hydrophilic surface: 127

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.