MMsINC Database Search


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

MMsINC code: MMs01004420

Type: Neutral
Formula: C₂₁H₂₀N₄O₂S

SMILES:

S(C)c1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C21H20N4O2S/c1-26-17-9-6-15(12-18(17)27-2)23-21-20(14-4-7-16(28-3)8-5-14)24-19-13-22-10-11-25(19)21/h4-13,23H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.996 kcal/mol

Physical Properties
Molecular Weight: 392.483 g/mol	logS: -5.45289	SlogP: 4.8935	Reactive groups: 0

Topological Properties
Globularity: 0.196435	Sterimol/B1: 2.18699	Sterimol/B2: 3.84783	Sterimol/B3: 7.18273
Sterimol/B4: 9.65164	Sterimol/L: 14.8195

Surface and Volume Properties
Accessible surface: 660.089	Positive charged surface: 457.598	Negative charged surface: 202.491	Volume: 370.25
Hydrophobic surface: 527.496	Hydrophilic surface: 132.593

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.