MMsINC Database Search


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

MMsINC code: MMs02809904

Type: Neutral
Formula: C₁₄H₁₆N₂S

SMILES:

S\1C=C(N(CC=C)/C/1=N\c1cc(ccc1)C)C

InChI:

InChI=1/C14H16N2S/c1-4-8-16-12(3)10-17-14(16)15-13-7-5-6-11(2)9-13/h4-7,9-10H,1,8H2,2-3H3/b15-14+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5865 kcal/mol

Physical Properties
Molecular Weight: 244.362 g/mol	logS: -3.49235	SlogP: 4.07862	Reactive groups: 0

Topological Properties
Globularity: 0.172651	Sterimol/B1: 3.28002	Sterimol/B2: 4.14529	Sterimol/B3: 4.58856
Sterimol/B4: 5.43395	Sterimol/L: 12.5901

Surface and Volume Properties
Accessible surface: 455.554	Positive charged surface: 245.785	Negative charged surface: 209.769	Volume: 247.625
Hydrophobic surface: 357.183	Hydrophilic surface: 98.371

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.