MMsINC Database Search


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

MMsINC code: MMs03114915

Type: Neutral
Formula: C₁₁H₁₂N₂OS

SMILES:

S1CC(=NC1=O)N(CC)c1ccccc1

InChI:

InChI=1/C11H12N2OS/c1-2-13(9-6-4-3-5-7-9)10-8-15-11(14)12-10/h3-7H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.7134 kcal/mol

Physical Properties
Molecular Weight: 220.296 g/mol	logS: -3.48695	SlogP: 2.7782	Reactive groups: 0

Topological Properties
Globularity: 0.216312	Sterimol/B1: 2.44462	Sterimol/B2: 3.33588	Sterimol/B3: 4.02003
Sterimol/B4: 7.63464	Sterimol/L: 12.5922

Surface and Volume Properties
Accessible surface: 419.789	Positive charged surface: 235.545	Negative charged surface: 184.244	Volume: 210
Hydrophobic surface: 270.276	Hydrophilic surface: 149.513

Pharmacophoric Properties
Hydrogen bond donors: 0	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.