MMsINC Database Search


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

MMsINC code: MMs00928814

Type: Neutral
Formula: C₂₀H₁₈N₄OS

SMILES:

s1c2nc(ccc2c(N)c1C(=O)Nc1cc2c(nc1)cccc2)C(C)C

InChI:

InChI=1/C20H18N4OS/c1-11(2)15-8-7-14-17(21)18(26-20(14)24-15)19(25)23-13-9-12-5-3-4-6-16(12)22-10-13/h3-11H,21H2,1-2H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.95 kcal/mol

Physical Properties
Molecular Weight: 362.457 g/mol	logS: -5.54093	SlogP: 4.8024	Reactive groups: 0

Topological Properties
Globularity: 0.0202764	Sterimol/B1: 2.17425	Sterimol/B2: 3.70227	Sterimol/B3: 4.9018
Sterimol/B4: 5.14407	Sterimol/L: 20.5048

Surface and Volume Properties
Accessible surface: 621.741	Positive charged surface: 367.545	Negative charged surface: 242.744	Volume: 337.125
Hydrophobic surface: 462.156	Hydrophilic surface: 159.585

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.