MMsINC Database Search


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

MMsINC code: MMs00480866

Type: Neutral
Formula: C₈H₁₂N₂S

SMILES:

s1cc(cc1)C1NCCNC1

InChI:

InChI=1/C8H12N2S/c1-4-11-6-7(1)8-5-9-2-3-10-8/h1,4,6,8-10H,2-3,5H2/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1248 kcal/mol

Physical Properties
Molecular Weight: 168.264 g/mol	logS: -0.69491	SlogP: 1.0775	Reactive groups: 0

Topological Properties
Globularity: 0.160348	Sterimol/B1: 2.42594	Sterimol/B2: 3.28269	Sterimol/B3: 3.78391
Sterimol/B4: 4.25205	Sterimol/L: 11.4395

Surface and Volume Properties
Accessible surface: 358.298	Positive charged surface: 240.212	Negative charged surface: 118.086	Volume: 165.5
Hydrophobic surface: 304.79	Hydrophilic surface: 53.508

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

MMs00480868
AURORAFEINCHEMIE-ZINC06744495