MMsINC Database Search


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

MMsINC code: MMs00585080

Type: Neutral
Formula: C₁₄H₁₄N₂OS

SMILES:

S(CC(=O)Nc1ccc(cc1)C)c1ncccc1

InChI:

InChI=1/C14H14N2OS/c1-11-5-7-12(8-6-11)16-13(17)10-18-14-4-2-3-9-15-14/h2-9H,10H2,1H3,(H,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.0296 kcal/mol

Physical Properties
Molecular Weight: 258.345 g/mol	logS: -3.92975	SlogP: 3.12082	Reactive groups: 0

Topological Properties
Globularity: 0.0119598	Sterimol/B1: 2.58189	Sterimol/B2: 2.58295	Sterimol/B3: 3.3212
Sterimol/B4: 4.48412	Sterimol/L: 17.5383

Surface and Volume Properties
Accessible surface: 512.111	Positive charged surface: 312.847	Negative charged surface: 199.264	Volume: 250
Hydrophobic surface: 424.488	Hydrophilic surface: 87.623

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.