MMsINC Database Search


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

MMsINC code: MMs01285375

Type: Neutral
Formula: C₂₅H₁₆N₄S

SMILES:

s1c2nc(nc(-n3c4c(nc3)cccc4)c2cc1-c1ccccc1)-c1ccccc1

InChI:

InChI=1/C25H16N4S/c1-3-9-17(10-4-1)22-15-19-24(29-16-26-20-13-7-8-14-21(20)29)27-23(28-25(19)30-22)18-11-5-2-6-12-18/h1-16H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.06 kcal/mol

Physical Properties
Molecular Weight: 404.497 g/mol	logS: -10.0823	SlogP: 6.3642	Reactive groups: 0

Topological Properties
Globularity: 0.0324029	Sterimol/B1: 3.29705	Sterimol/B2: 3.90275	Sterimol/B3: 5.52168
Sterimol/B4: 8.52871	Sterimol/L: 17.9453

Surface and Volume Properties
Accessible surface: 665.095	Positive charged surface: 327.278	Negative charged surface: 327.13	Volume: 382.25
Hydrophobic surface: 603.66	Hydrophilic surface: 61.435

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.