MMsINC Database Search


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

MMsINC code: MMs03213050

Type: Neutral
Formula: C₂₁H₁₉N₃O₂S

SMILES:

S(=O)(=O)(NCc1ccccc1Nc1c2c(nc3c1cccc3)cccc2)C

InChI:

InChI=1/C21H19N3O2S/c1-27(25,26)22-14-15-8-2-5-11-18(15)24-21-16-9-3-6-12-19(16)23-20-13-7-4-10-17(20)21/h2-13,22H,14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5115 kcal/mol

Physical Properties
Molecular Weight: 377.468 g/mol	logS: -5.22244	SlogP: 4.4472	Reactive groups: 0

Topological Properties
Globularity: 0.355387	Sterimol/B1: 2.2414	Sterimol/B2: 5.96277	Sterimol/B3: 6.20757
Sterimol/B4: 9.05935	Sterimol/L: 14.2687

Surface and Volume Properties
Accessible surface: 616.28	Positive charged surface: 314.282	Negative charged surface: 296.424	Volume: 351.125
Hydrophobic surface: 500.33	Hydrophilic surface: 115.95

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.