MMsINC Database Search


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

MMsINC code: MMs02773836

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1c(cc(cc1C)C)C)C)c1ccccc1)C

InChI:

InChI=1/C19H24N2O3S/c1-13-11-14(2)18(15(3)12-13)20-19(22)16(4)21(25(5,23)24)17-9-7-6-8-10-17/h6-12,16H,1-5H3,(H,20,22)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.22 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.41694	SlogP: 3.40506	Reactive groups: 0

Topological Properties
Globularity: 0.250012	Sterimol/B1: 4.23272	Sterimol/B2: 4.26975	Sterimol/B3: 5.40999
Sterimol/B4: 6.27657	Sterimol/L: 14.6088

Surface and Volume Properties
Accessible surface: 588.841	Positive charged surface: 329.19	Negative charged surface: 259.651	Volume: 346
Hydrophobic surface: 493.029	Hydrophilic surface: 95.812

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.