MMsINC Database Search


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

MMsINC code: MMs01409294

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

s1ccc(C)c1C(OCC(=O)N(CC(=O)Nc1ccccc1CC)C)=O

InChI:

InChI=1/C19H22N2O4S/c1-4-14-7-5-6-8-15(14)20-16(22)11-21(3)17(23)12-25-19(24)18-13(2)9-10-26-18/h5-10H,4,11-12H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8568 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -4.47245	SlogP: 2.87279	Reactive groups: 0

Topological Properties
Globularity: 0.0846257	Sterimol/B1: 2.55791	Sterimol/B2: 5.1484	Sterimol/B3: 5.61731
Sterimol/B4: 7.27471	Sterimol/L: 18.6533

Surface and Volume Properties
Accessible surface: 665.56	Positive charged surface: 401.547	Negative charged surface: 264.012	Volume: 352.375
Hydrophobic surface: 551.08	Hydrophilic surface: 114.48

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.