MMsINC Database Search


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

MMsINC code: MMs00444719

Type: Neutral
Formula: C₁₉H₁₉N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N(CCc2ccccc2)C)cc1C(=O)Nc1cccnc1

InChI:

InChI=1/C19H19N3O3S2/c1-22(11-9-15-6-3-2-4-7-15)27(24,25)17-12-18(26-14-17)19(23)21-16-8-5-10-20-13-16/h2-8,10,12-14H,9,11H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.707 kcal/mol

Physical Properties
Molecular Weight: 401.511 g/mol	logS: -3.64633	SlogP: 3.25857	Reactive groups: 0

Topological Properties
Globularity: 0.0611606	Sterimol/B1: 2.67884	Sterimol/B2: 2.84103	Sterimol/B3: 4.9755
Sterimol/B4: 9.3495	Sterimol/L: 17.2039

Surface and Volume Properties
Accessible surface: 650.349	Positive charged surface: 376.809	Negative charged surface: 273.54	Volume: 361.125
Hydrophobic surface: 544.597	Hydrophilic surface: 105.752

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.