MMsINC Database Search


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

MMsINC code: MMs01111979

Type: Neutral
Formula: C₁₈H₁₄N₄OS₂

SMILES:

s1c2c(nc1SCC(=O)N\N=C/c1c3c([nH]c1)cccc3)cccc2

InChI:

InChI=1/C18H14N4OS2/c23-17(11-24-18-21-15-7-3-4-8-16(15)25-18)22-20-10-12-9-19-14-6-2-1-5-13(12)14/h1-10,19H,11H2,(H,22,23)/b20-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.261 kcal/mol

Physical Properties
Molecular Weight: 366.469 g/mol	logS: -6.16274	SlogP: 4.02	Reactive groups: 0

Topological Properties
Globularity: 0.0133993	Sterimol/B1: 2.097	Sterimol/B2: 4.00926	Sterimol/B3: 4.02786
Sterimol/B4: 6.19543	Sterimol/L: 20.006

Surface and Volume Properties
Accessible surface: 614.145	Positive charged surface: 309	Negative charged surface: 300.046	Volume: 326.875
Hydrophobic surface: 416.454	Hydrophilic surface: 197.691

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.