MMsINC Database Search


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

MMsINC code: MMs00017751

Type: Neutral
Formula: C₁₈H₁₅N₃O₃S

SMILES:

S(O)(=O)(=O)c1ccc(N=Nc2ccc(Nc3ccccc3)cc2)cc1

InChI:

InChI=1/C18H15N3O3S/c22-25(23,24)18-12-10-17(11-13-18)21-20-16-8-6-15(7-9-16)19-14-4-2-1-3-5-14/h1-13,19H,(H,22,23,24)/b21-20-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.19 kcal/mol

Physical Properties
Molecular Weight: 353.402 g/mol	logS: -4.94807	SlogP: 4.5266	Reactive groups: 0

Topological Properties
Globularity: 0.112979	Sterimol/B1: 2.82522	Sterimol/B2: 3.40642	Sterimol/B3: 4.62697
Sterimol/B4: 8.07971	Sterimol/L: 15.4508

Surface and Volume Properties
Accessible surface: 570.973	Positive charged surface: 273.969	Negative charged surface: 297.004	Volume: 310.375
Hydrophobic surface: 428.657	Hydrophilic surface: 142.316

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 5	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00017752
ACROSORGANICS-ZINC04272008