MMsINC Database Search


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

MMsINC code: MMs03210907

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(Nc2c3c(nc4c2cccc4)cc(cc3)C)cc1)C

InChI:

InChI=1/C21H19N3O2S/c1-14-7-12-18-20(13-14)23-19-6-4-3-5-17(19)21(18)22-15-8-10-16(11-9-15)24-27(2,25)26/h3-13,24H,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7274 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -5.75232	SlogP: 4.81152	Reactive groups: 0

Topological Properties
Globularity: 0.115151	Sterimol/B1: 2.27293	Sterimol/B2: 3.04317	Sterimol/B3: 5.34099
Sterimol/B4: 9.98981	Sterimol/L: 16.3626

Surface and Volume Properties
Accessible surface: 619.724	Positive charged surface: 343.674	Negative charged surface: 270.51	Volume: 349.375
Hydrophobic surface: 487.166	Hydrophilic surface: 132.558

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.