MMsINC Database Search


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MMsINC code: MMs01823342

Type: Neutral
Formula: C₂₃H₂₃N₃OS

SMILES:

s1cc(nc1/C(=C\Nc1cc(OCCCC)ccc1)/C#N)-c1ccc(cc1)C

InChI:

InChI=1/C23H23N3OS/c1-3-4-12-27-21-7-5-6-20(13-21)25-15-19(14-24)23-26-22(16-28-23)18-10-8-17(2)9-11-18/h5-11,13,15-16,25H,3-4,12H2,1-2H3/b19-15-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.212 kcal/mol

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -6.2739	SlogP: 6.274	Reactive groups: 0

Topological Properties
Globularity: 0.0124121	Sterimol/B1: 2.44015	Sterimol/B2: 3.08434	Sterimol/B3: 5.3824
Sterimol/B4: 9.77649	Sterimol/L: 17.789

Surface and Volume Properties
Accessible surface: 708.569	Positive charged surface: 388.484	Negative charged surface: 320.085	Volume: 391.375
Hydrophobic surface: 593.746	Hydrophilic surface: 114.823

Pharmacophoric Properties
Hydrogen bond donors: 1	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.