MMsINC Database Search


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

MMsINC code: MMs02522350

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)COc1ccccc1)Cc1ccccc1

InChI:

InChI=1/C19H22N2O4S/c22-19(15-25-18-9-5-2-6-10-18)20-11-13-21(14-12-20)26(23,24)16-17-7-3-1-4-8-17/h1-10H,11-16H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.8003 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.30262	SlogP: 2.006	Reactive groups: 0

Topological Properties
Globularity: 0.0237133	Sterimol/B1: 3.05132	Sterimol/B2: 3.55549	Sterimol/B3: 3.61101
Sterimol/B4: 5.8589	Sterimol/L: 20.9666

Surface and Volume Properties
Accessible surface: 632.824	Positive charged surface: 389.63	Negative charged surface: 243.193	Volume: 346.25
Hydrophobic surface: 544.75	Hydrophilic surface: 88.074

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.