MMsINC Database Search


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

MMsINC code: MMs03173856

Type: Neutral
Formula: C₂₀H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1cc(ccc1)-c1nc2n(c1)C=CC=N2)c1ccc(OCC)cc1

InChI:

InChI=1/C20H18N4O3S/c1-2-27-17-7-9-18(10-8-17)28(25,26)23-16-6-3-5-15(13-16)19-14-24-12-4-11-21-20(24)22-19/h3-14,23H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.254 kcal/mol

Physical Properties
Molecular Weight: 394.455 g/mol	logS: -5.49771	SlogP: 3.9362	Reactive groups: 0

Topological Properties
Globularity: 0.1466	Sterimol/B1: 2.04794	Sterimol/B2: 4.06674	Sterimol/B3: 4.98156
Sterimol/B4: 10.0018	Sterimol/L: 16.1094

Surface and Volume Properties
Accessible surface: 650.644	Positive charged surface: 379.565	Negative charged surface: 271.079	Volume: 355.25
Hydrophobic surface: 449.959	Hydrophilic surface: 200.685

Pharmacophoric Properties
Hydrogen bond donors: 1	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.