MMsINC Database Search


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

MMsINC code: MMs00404592

Type: Neutral
Formula: C₁₂H₁₆N₂S

SMILES:

S1CCCN=C1Nc1cccc(C)c1C

InChI:

InChI=1/C12H16N2S/c1-9-5-3-6-11(10(9)2)14-12-13-7-4-8-15-12/h3,5-6H,4,7-8H2,1-2H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.2155 kcal/mol

Physical Properties
Molecular Weight: 220.34 g/mol	logS: -3.71458	SlogP: 3.20824	Reactive groups: 0

Topological Properties
Globularity: 0.071549	Sterimol/B1: 2.91376	Sterimol/B2: 3.47751	Sterimol/B3: 3.70174
Sterimol/B4: 5.03234	Sterimol/L: 13.2868

Surface and Volume Properties
Accessible surface: 437.341	Positive charged surface: 300.593	Negative charged surface: 136.748	Volume: 224.25
Hydrophobic surface: 380.55	Hydrophilic surface: 56.791

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.