MMsINC Database Search


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

MMsINC code: MMs02401674

Type: Neutral
Formula: C₉H₁₂N₂S

SMILES:

S(CCc1ccccc1)C(N)=N

InChI:

InChI=1/C9H12N2S/c10-9(11)12-7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H3,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.33507 kcal/mol

Physical Properties
Molecular Weight: 180.275 g/mol	logS: -2.94707	SlogP: 1.85574	Reactive groups: 0

Topological Properties
Globularity: 0.0913854	Sterimol/B1: 1.77882	Sterimol/B2: 3.61267	Sterimol/B3: 3.62738
Sterimol/B4: 5.07767	Sterimol/L: 13.3498

Surface and Volume Properties
Accessible surface: 391.86	Positive charged surface: 223.32	Negative charged surface: 168.54	Volume: 181
Hydrophobic surface: 238.711	Hydrophilic surface: 153.149

Pharmacophoric Properties
Hydrogen bond donors: 2	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.