MMsINC Database Search


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

MMsINC code: MMs03449894

Type: Neutral
Formula: C₁₄H₁₂N₂O₂S

SMILES:

S(=O)(=O)(c1cccc(N)c1C#N)c1ccccc1C

InChI:

InChI=1/C14H12N2O2S/c1-10-5-2-3-7-13(10)19(17,18)14-8-4-6-12(16)11(14)9-15/h2-8H,16H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.0625 kcal/mol

Physical Properties
Molecular Weight: 272.328 g/mol	logS: -3.58171	SlogP: 2.2817	Reactive groups: 0

Topological Properties
Globularity: 0.196278	Sterimol/B1: 2.29911	Sterimol/B2: 3.00362	Sterimol/B3: 5.04603
Sterimol/B4: 7.11653	Sterimol/L: 11.9393

Surface and Volume Properties
Accessible surface: 445.746	Positive charged surface: 225.949	Negative charged surface: 219.797	Volume: 244.125
Hydrophobic surface: 298.709	Hydrophilic surface: 147.037

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.