MMsINC Database Search


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

MMsINC code: MMs02590517

Type: Neutral
Formula: C₁₆H₁₇N₃OS

SMILES:

S\C(=N/N=C/c1ccccc1OCc1ccccc1C)\N

InChI:

InChI=1/C16H17N3OS/c1-12-6-2-3-8-14(12)11-20-15-9-5-4-7-13(15)10-18-19-16(17)21/h2-10H,11H2,1H3,(H3,17,19,21)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2831 kcal/mol

Physical Properties
Molecular Weight: 299.398 g/mol	logS: -5.30763	SlogP: 3.41882	Reactive groups: 0

Topological Properties
Globularity: 0.0066719	Sterimol/B1: 2.46568	Sterimol/B2: 2.53795	Sterimol/B3: 5.56051
Sterimol/B4: 6.17771	Sterimol/L: 16.3278

Surface and Volume Properties
Accessible surface: 565.414	Positive charged surface: 319.784	Negative charged surface: 245.63	Volume: 291.875
Hydrophobic surface: 401.108	Hydrophilic surface: 164.306

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.