MMsINC Database Search


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

MMsINC code: MMs02578044

Type: Neutral
Formula: C₁₇H₁₄N₄S

SMILES:

S(C(Nc1ccc(Nc2ccccc2)cc1)=C(C#N)C#N)C

InChI:

InChI=1/C17H14N4S/c1-22-17(13(11-18)12-19)21-16-9-7-15(8-10-16)20-14-5-3-2-4-6-14/h2-10,20-21H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.3575 kcal/mol

Physical Properties
Molecular Weight: 306.393 g/mol	logS: -5.1852	SlogP: 4.46387	Reactive groups: 0

Topological Properties
Globularity: 0.109435	Sterimol/B1: 2.42387	Sterimol/B2: 2.74372	Sterimol/B3: 6.07976
Sterimol/B4: 7.32987	Sterimol/L: 14.3224

Surface and Volume Properties
Accessible surface: 556.519	Positive charged surface: 281.137	Negative charged surface: 275.381	Volume: 298.25
Hydrophobic surface: 350.123	Hydrophilic surface: 206.396

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.