MMsINC Database Search


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

MMsINC code: MMs00715133

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

s1cccc1CNC(=O)c1c(noc1C)-c1ccccc1

InChI:

InChI=1/C16H14N2O2S/c1-11-14(16(19)17-10-13-8-5-9-21-13)15(18-20-11)12-6-3-2-4-7-12/h2-9H,10H2,1H3,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.1612 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.4605	SlogP: 3.90792	Reactive groups: 0

Topological Properties
Globularity: 0.0737117	Sterimol/B1: 2.4657	Sterimol/B2: 2.97314	Sterimol/B3: 4.08251
Sterimol/B4: 9.34888	Sterimol/L: 14.6479

Surface and Volume Properties
Accessible surface: 525.389	Positive charged surface: 248.694	Negative charged surface: 276.695	Volume: 279
Hydrophobic surface: 455.311	Hydrophilic surface: 70.078

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.