MMsINC Database Search


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

MMsINC code: MMs01209842

Type: Neutral
Formula: C₁₉H₂₀N₂O₂S

SMILES:

S1CC(=O)N(CC(=O)Nc2ccc(cc2)C)C1c1ccc(cc1)C

InChI:

InChI=1/C19H20N2O2S/c1-13-3-7-15(8-4-13)19-21(18(23)12-24-19)11-17(22)20-16-9-5-14(2)6-10-16/h3-10,19H,11-12H2,1-2H3,(H,20,22)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.8826 kcal/mol

Physical Properties
Molecular Weight: 340.447 g/mol	logS: -5.39074	SlogP: 3.61164	Reactive groups: 0

Topological Properties
Globularity: 0.0954849	Sterimol/B1: 2.40354	Sterimol/B2: 3.85948	Sterimol/B3: 3.98117
Sterimol/B4: 9.44156	Sterimol/L: 16.828

Surface and Volume Properties
Accessible surface: 610.171	Positive charged surface: 358.833	Negative charged surface: 251.338	Volume: 331.5
Hydrophobic surface: 496.626	Hydrophilic surface: 113.545

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.