MMsINC Database Search


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

MMsINC code: MMs00872886

Type: Neutral
Formula: C₂₂H₁₈N₄S

SMILES:

S1C=2N(c3c1cccc3)C(N)=C(C#N)C(C=2C#N)c1ccc(cc1)C(C)C

InChI:

InChI=1/C22H18N4S/c1-13(2)14-7-9-15(10-8-14)20-16(11-23)21(25)26-18-5-3-4-6-19(18)27-22(26)17(20)12-24/h3-10,13,20H,25H2,1-2H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.858 kcal/mol

Physical Properties
Molecular Weight: 370.48 g/mol	logS: -6.96389	SlogP: 4.94857	Reactive groups: 0

Topological Properties
Globularity: 0.132578	Sterimol/B1: 3.00336	Sterimol/B2: 3.03848	Sterimol/B3: 6.0263
Sterimol/B4: 7.62863	Sterimol/L: 16.428

Surface and Volume Properties
Accessible surface: 620.776	Positive charged surface: 333.633	Negative charged surface: 287.143	Volume: 357.75
Hydrophobic surface: 369.828	Hydrophilic surface: 250.948

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.