MMsINC Database Search


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

MMsINC code: MMs01627503

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C19H22N2O3S/c1-15-6-8-18(9-7-15)25(23,24)21-12-10-20(11-13-21)19(22)17-5-3-4-16(2)14-17/h3-9,14H,10-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0556 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.2296	SlogP: 2.45014	Reactive groups: 0

Topological Properties
Globularity: 0.105096	Sterimol/B1: 2.73984	Sterimol/B2: 3.40936	Sterimol/B3: 5.73663
Sterimol/B4: 6.51546	Sterimol/L: 17.195

Surface and Volume Properties
Accessible surface: 606	Positive charged surface: 362.808	Negative charged surface: 243.193	Volume: 338.625
Hydrophobic surface: 519.242	Hydrophilic surface: 86.758

Pharmacophoric Properties
Hydrogen bond donors: 0	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.