MMsINC Database Search


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

MMsINC code: MMs01228492

Type: Neutral
Formula: C₉H₁₂N₂S

SMILES:

S=C(Nc1cc(ccc1C)C)N

InChI:

InChI=1/C9H12N2S/c1-6-3-4-7(2)8(5-6)11-9(10)12/h3-5H,1-2H3,(H3,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.338 kcal/mol

Physical Properties
Molecular Weight: 180.275 g/mol	logS: -3.20364	SlogP: 1.95894	Reactive groups: 0

Topological Properties
Globularity: 0.0559102	Sterimol/B1: 2.30017	Sterimol/B2: 2.85658	Sterimol/B3: 3.86318
Sterimol/B4: 6.43966	Sterimol/L: 10.8462

Surface and Volume Properties
Accessible surface: 379.299	Positive charged surface: 220.522	Negative charged surface: 158.778	Volume: 178.875
Hydrophobic surface: 240.919	Hydrophilic surface: 138.38

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.