MMsINC Database Search


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

MMsINC code: MMs01128949

Type: Neutral
Formula: C₁₆H₁₅N₃S

SMILES:

s1cccc1-c1nc(N2CCCC2)c2c(n1)cccc2

InChI:

InChI=1/C16H15N3S/c1-2-7-13-12(6-1)16(19-9-3-4-10-19)18-15(17-13)14-8-5-11-20-14/h1-2,5-8,11H,3-4,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6935 kcal/mol

Physical Properties
Molecular Weight: 281.383 g/mol	logS: -5.23368	SlogP: 3.9585	Reactive groups: 0

Topological Properties
Globularity: 0.0774464	Sterimol/B1: 3.2645	Sterimol/B2: 3.28594	Sterimol/B3: 3.47091
Sterimol/B4: 8.69481	Sterimol/L: 12.9384

Surface and Volume Properties
Accessible surface: 506.227	Positive charged surface: 301.816	Negative charged surface: 200.785	Volume: 270.25
Hydrophobic surface: 466.943	Hydrophilic surface: 39.284

Pharmacophoric Properties
Hydrogen bond donors: 0	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.