MMsINC Database Search


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

MMsINC code: MMs00562890

Type: Neutral
Formula: C₁₀H₁₂N₂S

SMILES:

S1CCN=C1Nc1cc(ccc1)C

InChI:

InChI=1/C10H12N2S/c1-8-3-2-4-9(7-8)12-10-11-5-6-13-10/h2-4,7H,5-6H2,1H3,(H,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.66 kcal/mol

Physical Properties
Molecular Weight: 192.286 g/mol	logS: -3.35234	SlogP: 2.50972	Reactive groups: 0

Topological Properties
Globularity: 0.0462564	Sterimol/B1: 2.68003	Sterimol/B2: 2.76124	Sterimol/B3: 3.17734
Sterimol/B4: 5.18567	Sterimol/L: 12.5613

Surface and Volume Properties
Accessible surface: 395.859	Positive charged surface: 266.031	Negative charged surface: 129.828	Volume: 188.875
Hydrophobic surface: 318.004	Hydrophilic surface: 77.855

Pharmacophoric Properties
Hydrogen bond donors: 1	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.