MMsINC Database Search


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

MMsINC code: MMs02414911

Type: Neutral
Formula: C₁₈H₁₆N₆O₂S

SMILES:

S(=O)(=O)(N)c1ccc(N=N\C(=N/Nc2ccccc2)\c2cccnc2)cc1

InChI:

InChI=1/C18H16N6O2S/c19-27(25,26)17-10-8-16(9-11-17)22-24-18(14-5-4-12-20-13-14)23-21-15-6-2-1-3-7-15/h1-13,21H,(H2,19,25,26)/b23-18-,24-22+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2475 kcal/mol

Physical Properties
Molecular Weight: 380.432 g/mol	logS: -4.19342	SlogP: 3.2866	Reactive groups: 0

Topological Properties
Globularity: 0.0157123	Sterimol/B1: 2.96044	Sterimol/B2: 3.02792	Sterimol/B3: 3.28085
Sterimol/B4: 10.8115	Sterimol/L: 17.3374

Surface and Volume Properties
Accessible surface: 644.382	Positive charged surface: 352.939	Negative charged surface: 291.443	Volume: 336
Hydrophobic surface: 464.176	Hydrophilic surface: 180.206

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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

MMs02414912
NCID-ZINC04900368