MMsINC Database Search


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

MMsINC code: MMs00106048

Type: Neutral
Formula: C₁₅H₁₂N₂O₂S

SMILES:

S(=O)(=O)(n1c2c(nc1)cccc2)\C=C\c1ccccc1

InChI:

InChI=1/C15H12N2O2S/c18-20(19,11-10-13-6-2-1-3-7-13)17-12-16-14-8-4-5-9-15(14)17/h1-12H/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.0626 kcal/mol

Physical Properties
Molecular Weight: 284.339 g/mol	logS: -3.96215	SlogP: 2.8851	Reactive groups: 0

Topological Properties
Globularity: 0.125702	Sterimol/B1: 3.18881	Sterimol/B2: 4.08849	Sterimol/B3: 5.08154
Sterimol/B4: 5.98744	Sterimol/L: 13.937

Surface and Volume Properties
Accessible surface: 502.567	Positive charged surface: 245.748	Negative charged surface: 256.819	Volume: 257.625
Hydrophobic surface: 412.603	Hydrophilic surface: 89.964

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.