MMsINC Database Search


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

MMsINC code: MMs01435494

Type: Neutral
Formula: C₁₃H₁₃NO₂S

SMILES:

s1ccc(C)c1C(=O)Nc1cc(OC)ccc1

InChI:

InChI=1/C13H13NO2S/c1-9-6-7-17-12(9)13(15)14-10-4-3-5-11(8-10)16-2/h3-8H,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2866 kcal/mol

Physical Properties
Molecular Weight: 247.318 g/mol	logS: -3.37239	SlogP: 3.31742	Reactive groups: 0

Topological Properties
Globularity: 0.0265935	Sterimol/B1: 2.22234	Sterimol/B2: 2.5747	Sterimol/B3: 3.50022
Sterimol/B4: 6.48946	Sterimol/L: 14.259

Surface and Volume Properties
Accessible surface: 463.193	Positive charged surface: 269.748	Negative charged surface: 193.445	Volume: 233.5
Hydrophobic surface: 422.906	Hydrophilic surface: 40.287

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.