MMsINC Database Search


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

MMsINC code: MMs01717188

Type: Neutral
Formula: C₁₉H₁₈N₂O₂S₂

SMILES:

s1cccc1S(=O)(=O)\N=C(/N(Cc1ccccc1)C)\c1ccccc1

InChI:

InChI=1/C19H18N2O2S2/c1-21(15-16-9-4-2-5-10-16)19(17-11-6-3-7-12-17)20-25(22,23)18-13-8-14-24-18/h2-14H,15H2,1H3/b20-19+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2216 kcal/mol

Physical Properties
Molecular Weight: 370.497 g/mol	logS: -5.29965	SlogP: 4.282	Reactive groups: 0

Topological Properties
Globularity: 0.154863	Sterimol/B1: 2.29223	Sterimol/B2: 2.83815	Sterimol/B3: 5.39202
Sterimol/B4: 8.92318	Sterimol/L: 15.5291

Surface and Volume Properties
Accessible surface: 593.881	Positive charged surface: 320.858	Negative charged surface: 273.022	Volume: 340
Hydrophobic surface: 543.916	Hydrophilic surface: 49.965

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.