MMsINC Database Search


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

MMsINC code: MMs02032583

Type: Neutral
Formula: C₂₀H₂₂N₂O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1C)C)c1cc2c3N(CCCc3c1)C(=O)C2C

InChI:

InChI=1/C20H22N2O3S/c1-12-6-7-13(2)18(9-12)21-26(24,25)16-10-15-5-4-8-22-19(15)17(11-16)14(3)20(22)23/h6-7,9-11,14,21H,4-5,8H2,1-3H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1981 kcal/mol

Physical Properties
Molecular Weight: 370.473 g/mol	logS: -4.54849	SlogP: 3.50051	Reactive groups: 0

Topological Properties
Globularity: 0.186716	Sterimol/B1: 3.12923	Sterimol/B2: 4.09359	Sterimol/B3: 5.12029
Sterimol/B4: 7.32971	Sterimol/L: 13.3878

Surface and Volume Properties
Accessible surface: 573.625	Positive charged surface: 347.211	Negative charged surface: 226.414	Volume: 342.25
Hydrophobic surface: 443.434	Hydrophilic surface: 130.191

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.