MMsINC Database Search


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

MMsINC code: MMs02883674

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(NCCCC)c1ccc(NC(=O)Cc2ccc(cc2)C)cc1

InChI:

InChI=1/C19H24N2O3S/c1-3-4-13-20-25(23,24)18-11-9-17(10-12-18)21-19(22)14-16-7-5-15(2)6-8-16/h5-12,20H,3-4,13-14H2,1-2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0462 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -4.77244	SlogP: 3.25459	Reactive groups: 0

Topological Properties
Globularity: 0.0531395	Sterimol/B1: 2.68508	Sterimol/B2: 2.92532	Sterimol/B3: 5.68448
Sterimol/B4: 6.38723	Sterimol/L: 21.2332

Surface and Volume Properties
Accessible surface: 658.517	Positive charged surface: 411.54	Negative charged surface: 246.977	Volume: 348.75
Hydrophobic surface: 515.797	Hydrophilic surface: 142.72

Pharmacophoric Properties
Hydrogen bond donors: 2	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.