MMsINC Database Search


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

MMsINC code: MMs01244341

Type: Neutral
Formula: C₁₇H₁₅NO₂S

SMILES:

S(=O)(=O)(\C(=C/c1ccccc1C)\C#N)c1ccc(cc1)C

InChI:

InChI=1/C17H15NO2S/c1-13-7-9-16(10-8-13)21(19,20)17(12-18)11-15-6-4-3-5-14(15)2/h3-11H,1-2H3/b17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8181 kcal/mol

Physical Properties
Molecular Weight: 297.378 g/mol	logS: -5.19005	SlogP: 3.64182	Reactive groups: 0

Topological Properties
Globularity: 0.102728	Sterimol/B1: 2.25686	Sterimol/B2: 3.92133	Sterimol/B3: 5.23857
Sterimol/B4: 6.06878	Sterimol/L: 15.4975

Surface and Volume Properties
Accessible surface: 524.853	Positive charged surface: 255.614	Negative charged surface: 269.239	Volume: 282.875
Hydrophobic surface: 419.062	Hydrophilic surface: 105.791

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.