MMsINC Database Search


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

MMsINC code: MMs01686937

Type: Neutral
Formula: C₂₂H₁₉N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc2c3c(n(c2cc1)CC)cccc3)c1cc2CC(=O)Nc2cc1

InChI:

InChI=1/C22H19N3O3S/c1-2-25-20-6-4-3-5-17(20)18-13-15(7-10-21(18)25)24-29(27,28)16-8-9-19-14(11-16)12-22(26)23-19/h3-11,13,24H,2,12H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5823 kcal/mol

Physical Properties
Molecular Weight: 405.478 g/mol	logS: -5.79048	SlogP: 4.37617	Reactive groups: 0

Topological Properties
Globularity: 0.277502	Sterimol/B1: 2.74792	Sterimol/B2: 3.92662	Sterimol/B3: 7.38887
Sterimol/B4: 7.67404	Sterimol/L: 13.9407

Surface and Volume Properties
Accessible surface: 625.537	Positive charged surface: 349.03	Negative charged surface: 267.56	Volume: 365.625
Hydrophobic surface: 437.481	Hydrophilic surface: 188.056

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.