MMsINC Database Search


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

MMsINC code: MMs00227444

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S₂

SMILES:

s1c2c(CCCC2)c(C(OCC)=O)c1NC(=S)Nc1ccc(OC)cc1

InChI:

InChI=1/C19H22N2O3S2/c1-3-24-18(22)16-14-6-4-5-7-15(14)26-17(16)21-19(25)20-12-8-10-13(23-2)11-9-12/h8-11H,3-7H2,1-2H3,(H2,20,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=176.755 kcal/mol

Physical Properties
Molecular Weight: 390.528 g/mol	logS: -6.28183	SlogP: 4.62104	Reactive groups: 0

Topological Properties
Globularity: 0.0383071	Sterimol/B1: 2.48723	Sterimol/B2: 2.62385	Sterimol/B3: 4.69915
Sterimol/B4: 10.2782	Sterimol/L: 18.9335

Surface and Volume Properties
Accessible surface: 660.788	Positive charged surface: 451.857	Negative charged surface: 208.932	Volume: 357.125
Hydrophobic surface: 521.576	Hydrophilic surface: 139.212

Pharmacophoric Properties
Hydrogen bond donors: 2	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.