MMsINC Database Search


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

MMsINC code: MMs00591209

Type: Neutral
Formula: C₁₆H₁₆N₂OS

SMILES:

S=C(Nc1ccc(cc1)C)NC(=O)c1cc(ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.409 kcal/mol

Physical Properties
Molecular Weight: 284.383 g/mol	logS: -5.7662	SlogP: 3.43024	Reactive groups: 0

Topological Properties
Globularity: 0.0153148	Sterimol/B1: 2.78333	Sterimol/B2: 2.85005	Sterimol/B3: 3.10233
Sterimol/B4: 5.01322	Sterimol/L: 17.9213

Surface and Volume Properties
Accessible surface: 532.318	Positive charged surface: 295.709	Negative charged surface: 236.609	Volume: 276.75
Hydrophobic surface: 425.43	Hydrophilic surface: 106.888

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.