MMsINC Database Search


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

MMsINC code: MMs02646048

Type: Neutral
Formula: C₁₉H₂₆N₂O₂S

SMILES:

S1CC(N(C(=O)C2CC2)C1CCC)C(=O)NCCc1ccccc1

InChI:

InChI=1/C19H26N2O2S/c1-2-6-17-21(19(23)15-9-10-15)16(13-24-17)18(22)20-12-11-14-7-4-3-5-8-14/h3-5,7-8,15-17H,2,6,9-13H2,1H3,(H,20,22)/t16-,17+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.8657 kcal/mol

Physical Properties
Molecular Weight: 346.495 g/mol	logS: -4.03357	SlogP: 2.82547	Reactive groups: 0

Topological Properties
Globularity: 0.122312	Sterimol/B1: 2.47833	Sterimol/B2: 2.54082	Sterimol/B3: 6.09205
Sterimol/B4: 10.3033	Sterimol/L: 15.3985

Surface and Volume Properties
Accessible surface: 643.745	Positive charged surface: 416.529	Negative charged surface: 227.216	Volume: 348.5
Hydrophobic surface: 504.238	Hydrophilic surface: 139.507

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.