MMsINC Database Search


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

MMsINC code: MMs00122680

Type: Neutral
Formula: C₁₄H₁₄N₂OS

SMILES:

s1cc(c2CCCCc12)C(=O)Nc1ncccc1

InChI:

InChI=1/C14H14N2OS/c17-14(16-13-7-3-4-8-15-13)11-9-18-12-6-2-1-5-10(11)12/h3-4,7-9H,1-2,5-6H2,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1211 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -3.15055	SlogP: 3.27414	Reactive groups: 0

Topological Properties
Globularity: 0.0184756	Sterimol/B1: 2.89631	Sterimol/B2: 3.03828	Sterimol/B3: 4.60414
Sterimol/B4: 4.70373	Sterimol/L: 14.8298

Surface and Volume Properties
Accessible surface: 471.783	Positive charged surface: 297.793	Negative charged surface: 173.99	Volume: 244.875
Hydrophobic surface: 428.538	Hydrophilic surface: 43.245

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.