MMsINC Database Search


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

MMsINC code: MMs02029389

Type: Neutral
Formula: C₂₀H₁₈N₄OS₂

SMILES:

s1c2cc(ccc2nc1NC(=O)CSc1nccn1Cc1ccccc1)C

InChI:

InChI=1/C20H18N4OS2/c1-14-7-8-16-17(11-14)27-19(22-16)23-18(25)13-26-20-21-9-10-24(20)12-15-5-3-2-4-6-15/h2-11H,12-13H2,1H3,(H,22,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7735 kcal/mol

Physical Properties
Molecular Weight: 394.523 g/mol	logS: -7.03135	SlogP: 4.84672	Reactive groups: 0

Topological Properties
Globularity: 0.0267309	Sterimol/B1: 3.33845	Sterimol/B2: 3.69601	Sterimol/B3: 4.63635
Sterimol/B4: 6.43537	Sterimol/L: 19.8195

Surface and Volume Properties
Accessible surface: 671.698	Positive charged surface: 401.21	Negative charged surface: 270.487	Volume: 366
Hydrophobic surface: 535.845	Hydrophilic surface: 135.853

Pharmacophoric Properties
Hydrogen bond donors: 1	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.