MMsINC Database Search


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

MMsINC code: MMs03107729

Type: Neutral
Formula: C₂₁H₁₉N₅O₂S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc(NCc2cccnc2)c2c(n1)cccc2)C

InChI:

InChI=1/C21H19N5O2S/c1-29(27,28)26-17-8-4-7-16(12-17)20-24-19-10-3-2-9-18(19)21(25-20)23-14-15-6-5-11-22-13-15/h2-13,26H,14H2,1H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1427 kcal/mol

Physical Properties
Molecular Weight: 405.482 g/mol	logS: -5.27554	SlogP: 3.9418	Reactive groups: 0

Topological Properties
Globularity: 0.0498523	Sterimol/B1: 2.14126	Sterimol/B2: 4.54866	Sterimol/B3: 5.43545
Sterimol/B4: 8.0779	Sterimol/L: 19.377

Surface and Volume Properties
Accessible surface: 671.57	Positive charged surface: 392.619	Negative charged surface: 268.563	Volume: 371.875
Hydrophobic surface: 521.445	Hydrophilic surface: 150.125

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.