MMsINC Database Search


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

MMsINC code: MMs01685466

Type: Neutral
Formula: C₁₉H₂₈N₂O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCOC)c1cc2CCCCc2cc1

InChI:

InChI=1/C19H28N2O4S/c1-25-13-10-20-19(22)16-8-11-21(12-9-16)26(23,24)18-7-6-15-4-2-3-5-17(15)14-18/h6-7,14,16H,2-5,8-13H2,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8687 kcal/mol

Physical Properties
Molecular Weight: 380.509 g/mol	logS: -3.79875	SlogP: 1.72864	Reactive groups: 0

Topological Properties
Globularity: 0.059817	Sterimol/B1: 2.08015	Sterimol/B2: 2.80923	Sterimol/B3: 6.02301
Sterimol/B4: 6.87006	Sterimol/L: 19.9385

Surface and Volume Properties
Accessible surface: 661.159	Positive charged surface: 494.193	Negative charged surface: 166.966	Volume: 362.125
Hydrophobic surface: 562.984	Hydrophilic surface: 98.175

Pharmacophoric Properties
Hydrogen bond donors: 1	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.