MMsINC Database Search


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

MMsINC code: MMs01724886

Type: Neutral
Formula: C₈H₁₀N₂S

SMILES:

S=C(N)c1cc(ncc1)CC

InChI:

InChI=1/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.1384 kcal/mol

Physical Properties
Molecular Weight: 166.248 g/mol	logS: -1.94741	SlogP: 1.27817	Reactive groups: 0

Topological Properties
Globularity: 0.0705856	Sterimol/B1: 2.45677	Sterimol/B2: 3.88279	Sterimol/B3: 4.62527
Sterimol/B4: 4.64745	Sterimol/L: 11.5039

Surface and Volume Properties
Accessible surface: 362.554	Positive charged surface: 222.706	Negative charged surface: 139.848	Volume: 164.875
Hydrophobic surface: 202.827	Hydrophilic surface: 159.727

Pharmacophoric Properties
Hydrogen bond donors: 1	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.