MMsINC Database Search


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

MMsINC code: MMs00581759

Type: Neutral
Formula: C₁₁H₁₆N₂OS

SMILES:

S=C(NCCO)c1ccc(N(C)C)cc1

InChI:

InChI=1/C11H16N2OS/c1-13(2)10-5-3-9(4-6-10)11(15)12-7-8-14/h3-6,14H,7-8H2,1-2H3,(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.3596 kcal/mol

Physical Properties
Molecular Weight: 224.328 g/mol	logS: -2.49084	SlogP: 1.01	Reactive groups: 0

Topological Properties
Globularity: 0.0389821	Sterimol/B1: 2.84971	Sterimol/B2: 3.87661	Sterimol/B3: 4.17743
Sterimol/B4: 4.45672	Sterimol/L: 14.658

Surface and Volume Properties
Accessible surface: 465.103	Positive charged surface: 330.579	Negative charged surface: 134.524	Volume: 225.75
Hydrophobic surface: 343.771	Hydrophilic surface: 121.332

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.