MMsINC Database Search


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

MMsINC code: MMs00204357

Type: Neutral
Formula: C₁₉H₁₄N₄O₂S₂

SMILES:

s1cccc1C(=O)NC(=S)Nc1cccc(-c2oc3cccnc3n2)c1C

InChI:

InChI=1/C19H14N4O2S2/c1-11-12(18-22-16-14(25-18)7-3-9-20-16)5-2-6-13(11)21-19(26)23-17(24)15-8-4-10-27-15/h2-10H,1H3,(H2,21,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.116 kcal/mol

Physical Properties
Molecular Weight: 394.479 g/mol	logS: -8.55265	SlogP: 4.38652	Reactive groups: 0

Topological Properties
Globularity: 0.0268132	Sterimol/B1: 2.47099	Sterimol/B2: 3.48458	Sterimol/B3: 3.80719
Sterimol/B4: 6.84713	Sterimol/L: 20.3476

Surface and Volume Properties
Accessible surface: 629.535	Positive charged surface: 321.76	Negative charged surface: 307.775	Volume: 344.375
Hydrophobic surface: 470.346	Hydrophilic surface: 159.189

Pharmacophoric Properties
Hydrogen bond donors: 2	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.