MMsINC Database Search


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

NCID-ZINC01733701

MMsINC code: MMs02356090

Type: Neutral
Formula: C₆H₁₂N₂OS

SMILES:

S=C(N)CN1CCOCC1

InChI:

InChI=1/C6H12N2OS/c7-6(10)5-8-1-3-9-4-2-8/h1-5H2,(H2,7,10)

Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.2556 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 160.241 g/mol	logS: -1.11186	SlogP: -0.3953	Reactive groups: 0

Topological Properties
Globularity: 0.127667	Sterimol/B1: 2.55425	Sterimol/B2: 2.82766	Sterimol/B3: 4.4066
Sterimol/B4: 4.65626	Sterimol/L: 10.2585

Surface and Volume Properties
Accessible surface: 338.439	Positive charged surface: 258.579	Negative charged surface: 79.8594	Volume: 151.875
Hydrophobic surface: 200.161	Hydrophilic surface: 138.278

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs02356091
NCID-ZINC01733701