MMsINC Database Search


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

MMsINC code: MMs00147540

Type: Neutral
Formula: C₁₉H₂₄N₂O₃S

SMILES:

S(=O)(=O)(N(CC)CC)c1ccc(NC(=O)CCc2ccccc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.2205 kcal/mol

Physical Properties
Molecular Weight: 360.478 g/mol	logS: -3.86624	SlogP: 3.28837	Reactive groups: 0

Topological Properties
Globularity: 0.0445286	Sterimol/B1: 2.19502	Sterimol/B2: 2.87368	Sterimol/B3: 5.7095
Sterimol/B4: 6.05973	Sterimol/L: 20.1111

Surface and Volume Properties
Accessible surface: 633.525	Positive charged surface: 386.816	Negative charged surface: 246.709	Volume: 349.625
Hydrophobic surface: 499.297	Hydrophilic surface: 134.228

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.