MMsINC Database Search


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

MMsINC code: MMs00295821

Type: Neutral
Formula: C₁₀H₁₄N₂OS

SMILES:

S(Cc1ccc(OCC)cc1)C(N)=N

InChI:

InChI=1/C10H14N2OS/c1-2-13-9-5-3-8(4-6-9)7-14-10(11)12/h3-6H,2,7H2,1H3,(H3,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=8.84994 kcal/mol

Physical Properties
Molecular Weight: 210.301 g/mol	logS: -3.26319	SlogP: 2.47837	Reactive groups: 0

Topological Properties
Globularity: 0.0448206	Sterimol/B1: 2.99211	Sterimol/B2: 3.09497	Sterimol/B3: 3.24537
Sterimol/B4: 4.32649	Sterimol/L: 15.6074

Surface and Volume Properties
Accessible surface: 448.843	Positive charged surface: 294.232	Negative charged surface: 154.611	Volume: 206.125
Hydrophobic surface: 259.862	Hydrophilic surface: 188.981

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.