MMsINC Database Search


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

MMsINC code: MMs01273696

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)CNc1ccccc1

InChI:

InChI=1/C19H22N2O3S/c1-2-24-19(23)17-14-10-6-7-11-15(14)25-18(17)21-16(22)12-20-13-8-4-3-5-9-13/h3-5,8-9,20H,2,6-7,10-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0536 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.94053	SlogP: 3.85414	Reactive groups: 0

Topological Properties
Globularity: 0.0252162	Sterimol/B1: 2.09593	Sterimol/B2: 2.52303	Sterimol/B3: 4.67023
Sterimol/B4: 10.2719	Sterimol/L: 18.5338

Surface and Volume Properties
Accessible surface: 645.557	Positive charged surface: 424.776	Negative charged surface: 220.782	Volume: 340.5
Hydrophobic surface: 536.398	Hydrophilic surface: 109.159

Pharmacophoric Properties
Hydrogen bond donors: 2	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.