MMsINC Database Search


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

MMsINC code: MMs00834335

Type: Neutral
Formula: C₁₀H₁₂N₂S

SMILES:

S1C(CN=C1Nc1ccccc1)C

InChI:

InChI=1/C10H12N2S/c1-8-7-11-10(13-8)12-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.6134 kcal/mol

Physical Properties
Molecular Weight: 192.286 g/mol	logS: -3.20563	SlogP: 2.5898	Reactive groups: 0

Topological Properties
Globularity: 0.0490553	Sterimol/B1: 2.31939	Sterimol/B2: 3.53761	Sterimol/B3: 3.80083
Sterimol/B4: 4.32234	Sterimol/L: 12.8706

Surface and Volume Properties
Accessible surface: 399.282	Positive charged surface: 249.412	Negative charged surface: 149.87	Volume: 189.875
Hydrophobic surface: 303.547	Hydrophilic surface: 95.735

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.