MMsINC Database Search


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

MMsINC code: MMs00660655

Type: Neutral
Formula: C₁₈H₁₆N₄OS₂

SMILES:

S1C(c2nc3c(n2C)cccc3)=C(N)N(c2ccc(OC)cc2)C1=S

InChI:

InChI=1/C18H16N4OS2/c1-21-14-6-4-3-5-13(14)20-17(21)15-16(19)22(18(24)25-15)11-7-9-12(23-2)10-8-11/h3-10H,19H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.357 kcal/mol

Physical Properties
Molecular Weight: 368.485 g/mol	logS: -5.9019	SlogP: 4.0642	Reactive groups: 0

Topological Properties
Globularity: 0.0374116	Sterimol/B1: 3.08014	Sterimol/B2: 3.6475	Sterimol/B3: 4.32616
Sterimol/B4: 7.25362	Sterimol/L: 18.7478

Surface and Volume Properties
Accessible surface: 595.653	Positive charged surface: 360.325	Negative charged surface: 235.328	Volume: 332.625
Hydrophobic surface: 434.347	Hydrophilic surface: 161.306

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.