MMsINC Database Search


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

MMsINC code: MMs00175222

Type: Neutral
Formula: C₁₉H₂₂N₂O₄S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)C(OC)c2ccccc2)cc1

InChI:

InChI=1/C19H22N2O4S/c1-25-18(15-7-3-2-4-8-15)19(22)20-16-9-11-17(12-10-16)26(23,24)21-13-5-6-14-21/h2-4,7-12,18H,5-6,13-14H2,1H3,(H,20,22)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.4124 kcal/mol

Physical Properties
Molecular Weight: 374.461 g/mol	logS: -3.96345	SlogP: 2.8928	Reactive groups: 0

Topological Properties
Globularity: 0.0933745	Sterimol/B1: 2.1585	Sterimol/B2: 3.11302	Sterimol/B3: 4.6365
Sterimol/B4: 8.70288	Sterimol/L: 15.8384

Surface and Volume Properties
Accessible surface: 635.345	Positive charged surface: 411.331	Negative charged surface: 224.013	Volume: 346.5
Hydrophobic surface: 546.848	Hydrophilic surface: 88.497

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.