MMsINC Database Search


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

MMsINC code: MMs00429973

Type: Neutral
Formula: C₁₈H₁₆N₂O₂S

SMILES:

s1cccc1C(=O)NC1=CC(=CN(Cc2ccccc2)C1=O)C

InChI:

InChI=1/C18H16N2O2S/c1-13-10-15(19-17(21)16-8-5-9-23-16)18(22)20(11-13)12-14-6-3-2-4-7-14/h2-11H,12H2,1H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3522 kcal/mol

Physical Properties
Molecular Weight: 324.404 g/mol	logS: -4.18189	SlogP: 3.5744	Reactive groups: 0

Topological Properties
Globularity: 0.0868956	Sterimol/B1: 2.0402	Sterimol/B2: 3.3097	Sterimol/B3: 4.27746
Sterimol/B4: 9.58387	Sterimol/L: 16.121

Surface and Volume Properties
Accessible surface: 573.072	Positive charged surface: 298.805	Negative charged surface: 274.267	Volume: 307.875
Hydrophobic surface: 503.805	Hydrophilic surface: 69.267

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.