MMsINC Database Search


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

MMsINC code: MMs01063679

Type: Neutral
Formula: C₁₉H₂₂N₂O₃S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C)c1cc2CC(N(c2cc1)C(=O)C)C

InChI:

InChI=1/C19H22N2O3S/c1-13-5-7-17(8-6-13)20(4)25(23,24)18-9-10-19-16(12-18)11-14(2)21(19)15(3)22/h5-10,12,14H,11H2,1-4H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.6404 kcal/mol

Physical Properties
Molecular Weight: 358.462 g/mol	logS: -4.21076	SlogP: 3.11759	Reactive groups: 0

Topological Properties
Globularity: 0.081219	Sterimol/B1: 2.29843	Sterimol/B2: 3.38758	Sterimol/B3: 4.35145
Sterimol/B4: 8.27064	Sterimol/L: 16.5507

Surface and Volume Properties
Accessible surface: 604.114	Positive charged surface: 371.573	Negative charged surface: 232.541	Volume: 339.75
Hydrophobic surface: 501.734	Hydrophilic surface: 102.38

Pharmacophoric Properties
Hydrogen bond donors: 0	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.