MMsINC Database Search


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

MMsINC code: MMs00116600

Type: Neutral
Formula: C₁₆H₁₄N₂O₂S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1cc2c(cc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7983 kcal/mol

Physical Properties
Molecular Weight: 298.366 g/mol	logS: -3.76342	SlogP: 2.9797	Reactive groups: 0

Topological Properties
Globularity: 0.103151	Sterimol/B1: 3.37792	Sterimol/B2: 3.43008	Sterimol/B3: 4.97319
Sterimol/B4: 6.17467	Sterimol/L: 15.9616

Surface and Volume Properties
Accessible surface: 525.784	Positive charged surface: 275.929	Negative charged surface: 238.783	Volume: 273.875
Hydrophobic surface: 431.796	Hydrophilic surface: 93.988

Pharmacophoric Properties
Hydrogen bond donors: 1	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.