MMsINC Database Search


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

MMsINC code: MMs01971332

Type: Neutral
Formula: C₂₀H₂₀N₂O₂S

SMILES:

s1c(nc(C)c1C(=O)NCCc1ccc(OC)cc1)-c1ccccc1

InChI:

InChI=1/C20H20N2O2S/c1-14-18(25-20(22-14)16-6-4-3-5-7-16)19(23)21-13-12-15-8-10-17(24-2)11-9-15/h3-11H,12-13H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5805 kcal/mol

Physical Properties
Molecular Weight: 352.458 g/mol	logS: -5.43236	SlogP: 4.09959	Reactive groups: 0

Topological Properties
Globularity: 0.0262555	Sterimol/B1: 2.03866	Sterimol/B2: 3.31365	Sterimol/B3: 4.01423
Sterimol/B4: 8.50224	Sterimol/L: 21.7864

Surface and Volume Properties
Accessible surface: 643.421	Positive charged surface: 400.7	Negative charged surface: 242.721	Volume: 339.125
Hydrophobic surface: 581.584	Hydrophilic surface: 61.837

Pharmacophoric Properties
Hydrogen bond donors: 1	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.