MMsINC Database Search


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

MMsINC code: MMs01497386

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S1CCN=C1NC(=O)c1cc(Oc2ccccc2)ccc1

InChI:

InChI=1/C16H14N2O2S/c19-15(18-16-17-9-10-21-16)12-5-4-8-14(11-12)20-13-6-2-1-3-7-13/h1-8,11H,9-10H2,(H,17,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.6456 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -4.99248	SlogP: 3.3115	Reactive groups: 0

Topological Properties
Globularity: 0.0541213	Sterimol/B1: 2.40537	Sterimol/B2: 3.01949	Sterimol/B3: 4.63093
Sterimol/B4: 7.05519	Sterimol/L: 16.7796

Surface and Volume Properties
Accessible surface: 536.751	Positive charged surface: 320.363	Negative charged surface: 216.388	Volume: 275.75
Hydrophobic surface: 432.159	Hydrophilic surface: 104.592

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.