MMsINC Database Search


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

MMsINC code: MMs01016860

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCCc2cc(ccc12)C(=O)Nc1cc(ccc1C)C)C

InChI:

InChI=1/C19H22N2O3S/c1-13-6-7-14(2)17(11-13)20-19(22)16-8-9-18-15(12-16)5-4-10-21(18)25(3,23)24/h6-9,11-12H,4-5,10H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0109 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.28846	SlogP: 3.26791	Reactive groups: 0

Topological Properties
Globularity: 0.0356458	Sterimol/B1: 2.40727	Sterimol/B2: 2.77068	Sterimol/B3: 4.13783
Sterimol/B4: 7.19968	Sterimol/L: 16.9135

Surface and Volume Properties
Accessible surface: 600.044	Positive charged surface: 358.582	Negative charged surface: 241.461	Volume: 333.5
Hydrophobic surface: 511.181	Hydrophilic surface: 88.863

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.