MMsINC Database Search


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

MMsINC code: MMs00627757

Type: Neutral
Formula: C₁₂H₁₈N₂S

SMILES:

S=C(Nc1cc(ccc1)C)NC(CC)C

InChI:

InChI=1/C12H18N2S/c1-4-10(3)13-12(15)14-11-7-5-6-9(2)8-11/h5-8,10H,4H2,1-3H3,(H2,13,14,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.607 kcal/mol

Physical Properties
Molecular Weight: 222.356 g/mol	logS: -3.97494	SlogP: 3.07992	Reactive groups: 0

Topological Properties
Globularity: 0.0891344	Sterimol/B1: 2.15401	Sterimol/B2: 3.23143	Sterimol/B3: 4.81501
Sterimol/B4: 5.07195	Sterimol/L: 14.1201

Surface and Volume Properties
Accessible surface: 471.225	Positive charged surface: 297.763	Negative charged surface: 173.462	Volume: 234.75
Hydrophobic surface: 353.364	Hydrophilic surface: 117.861

Pharmacophoric Properties
Hydrogen bond donors: 2	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.