MMsINC Database Search


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

MMsINC code: MMs02155855

Type: Neutral
Formula: C₁₆H₁₆N₂OS

SMILES:

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

InChI:

InChI=1/C16H16N2OS/c1-11-3-7-14(8-4-11)17-16(20)18-15-9-5-13(6-10-15)12(2)19/h3-10H,1-2H3,(H2,17,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.585 kcal/mol

Physical Properties
Molecular Weight: 284.383 g/mol	logS: -5.25488	SlogP: 4.00652	Reactive groups: 0

Topological Properties
Globularity: 0.0378611	Sterimol/B1: 2.57906	Sterimol/B2: 2.96975	Sterimol/B3: 3.27199
Sterimol/B4: 5.78594	Sterimol/L: 16.9216

Surface and Volume Properties
Accessible surface: 527.36	Positive charged surface: 296.161	Negative charged surface: 231.198	Volume: 276.125
Hydrophobic surface: 403.293	Hydrophilic surface: 124.067

Pharmacophoric Properties
Hydrogen bond donors: 2	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.