MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01823380

Type: Neutral
Formula: C₂₃H₂₃N₃OS

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.509 kcal/mol

Physical Properties
Molecular Weight: 389.523 g/mol	logS: -6.58735	SlogP: 6.30878	Reactive groups: 0

Topological Properties
Globularity: 0.00992017	Sterimol/B1: 3.62326	Sterimol/B2: 3.62494	Sterimol/B3: 3.87449
Sterimol/B4: 5.84814	Sterimol/L: 23.6458

Surface and Volume Properties
Accessible surface: 722.36	Positive charged surface: 406.014	Negative charged surface: 316.346	Volume: 389.5
Hydrophobic surface: 560.955	Hydrophilic surface: 161.405

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.